Tag: 100-200

Spectral and thermal studies on ruthenium carbonyl complexes with 5-trifluoromethyl-2,4-dihydropyrazol-3-one ligands was written by Soliman, Ahmed A.. And the article was included in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy in 2007.Computed Properties of C4H3F3N2O This article mentions the following:

Reactions of the cluster compound [Ru₃(CO)₁₂] with 5-trifluoromethyl-2,4-dihydropyrazol-3-one (HL¹), 4-(2,4-dichlorophenylhydrazono)-5-trifluoromethyl-2,4-dihydropyrazol-3-one (H₂L²), 4-(3-fluorophenylhydrazono)-5-trifluoromethyl-2,4-dihydropyrazol-3-one (H₂L³), 4-(3-(trifluoromethyl)phenylhydrazono)-5-trifluoromethyl-2,4-dihydropyrazol-3-one (H₂L⁴) and 4-(3-nitrophenylhydrazono)-5-trifluoromethyl-2,4-dihydropyrazol-3-one (H₂L⁵) were carried out in benzene and under reduced pressure. The structures of the isolated complexes were elucidated using elemental analyses, IR, UV-visible, mass and NMR spectroscopy. All the complexes are diamagnetic and have trigonal bipyramidal structures [Ru(CO)₄(HL¹)] and [Ru(CO)₃(H₂L^2-5)]. The thermal decompositions of the complexes were studied in correlation with the mass spectral fragmentation patterns. In the experiment, the researchers used many compounds, for example, 3-(Trifluoromethyl)-1H-pyrazol-5(4H)-one (cas: 401-73-0Computed Properties of C4H3F3N2O).

3-(Trifluoromethyl)-1H-pyrazol-5(4H)-one (cas: 401-73-0) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 °C).Pyrazole used as a ligand to prepare organometallic compounds. Pyrazoles are commonly used scaffold molecules in drug discovery projects. The use of pyrazole derivatives is based on their analgesic, anti-inflammatory, antipyretic, antiarrhythmic, sedative, muscle relaxant, neuroleptic, anticonvulsant, monoamine oxidase inhibitory, antidiabetic and antibacterial activities.Computed Properties of C4H3F3N2O

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Transition metal organometallic complexes containing 3-substituted poly(pyrazolyl)borate ligands. Part 1. Formation of η²-aroyl, η¹-halocarbyne or sterically crowded aryldiazenide ligands in the reactions of ring-substituted tricarbonyl[hydrotris(pyrazolyl)borato]molybdate and -tungstate anions with arenediazonium cations and related oxidants was written by Lalor, Fergus J.;Desmond, Timothy J.;Cotter, Gerard M.;Shanahan, Claire A.;Ferguson, George;Parvez, Masood;Ruhl, Barbara. And the article was included in Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry in 1995.Computed Properties of C5H7ClN2 This article mentions the following:

Although the hydrotris(pyrazolyl)borato complex [Mo{HB(pz)₃}(CO)₃]^– reacted with 3- or 4-substituted arenediazonium cations [R’N₂]⁺ yielding carbonyl-substitution (i.e. aryldiazenido) products [Mo{HB(pz)₃}(CO)₂(N₂R’)], reaction of the Me-substituted analog [ML^*(CO)₃]^– [L^* = tris(3,5-dimethylpyrazolyl)hydroborate; M = Mo or W] led, via oxidative formation of aryl radicals and [ML^*(CO)₃]^•, to η²-aroyl complexes [ML^*(CO)₂(η²-COR’)] [R’ = C₆H₄X-4 (X = NO₂, CN, COMe, CF₃, H, Me, OMe or NMe₂) or C₆H₄X-3 (X = NO₂ or OMe)] in MeCN or to the halocarbyne complexes [ML^*(CO)₂(CX)] (X = Cl, Br or I) in the presence of the haloalkanes CH₂Cl₂ or CHX₃ (X = Br or I). [MoL^*(CO)₃]^– reacted similarly with diphenyliodonium or triphenylsulfonium cations, but in the latter case anion-cation redox is very slow in the dark but rapid upon irradiation with sunlight. Comparison of these results with those obtained for [ML^*(CO)₃]^– analogs with different substituents in the pyrazolyl rings demonstrates that oxidation of the former by arenediazonium cations occurs in response to the steric rather than the electronic effect of the 3-Me substituents. However, further steric crowding in either the hydrotris(pyrazolyl)borate ligand or the diazonium cation promotes a reversion to the carbonyl-substitution pathway. A mechanism to account for these observations is proposed. Attempts to extend the chlorocarbyne synthesis to systems other than [ML^*(CO)₃]^– met with only limited success. Spectroscopic data for the new complexes are reported and discussed. Two aryldiazenido complexes, [MoL^*(CO)₂(N₂R’)] (R’ = 2,6-Me₂C₆H₃ or 2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl) were characterized by single-crystal x-ray diffraction studies and were found to differ in the manner in which the aryldiazenide ligand accommodates to steric crowding in the Mo coordination sphere. In the experiment, the researchers used many compounds, for example, 4-Chloro-3,5-dimethyl-1H-pyrazole (cas: 15953-73-8Computed Properties of C5H7ClN2).

4-Chloro-3,5-dimethyl-1H-pyrazole (cas: 15953-73-8) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 °C).Pyrazole used as a ligand to prepare organometallic compounds. Protonation of pyrazole in strong acid leads to pyrazolium cations, which undergo electrophilic substitution preferentially at C3 rather than C4. The pyrazole anion is not reactive toward nucleophiles but is mostly reactive to electrophiles.Computed Properties of C5H7ClN2

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Studies on pyrazolo[3,4-d]pyrimidine derivatives. XVIII. Facile preparation of 1H-pyrazolo[3,4-d]pyrimidin-4(5H)-ones was written by Miyashita, Akira;Iijima, Chihoko;Higashino, Takeo;Matsuda, Hideaki. And the article was included in Heterocycles in 1990.Related Products of 18213-75-7 This article mentions the following:

Reaction of 5-amino-1-phenyl-1H-pyrazole-4-carboxamide (I, R = Ph) with R¹CO₂R² (II, R¹ = H, Me, Et, Pr, Me₂CH, PHCH₂, CO₂Et, Ph; R² = Me, Et) in the presence of EtONa-EtOH gave 1-phenylpyrazolopyrimidinones III (R = Ph). Similar treatment of I (R = Me) with II gave III (R = Me). In the experiment, the researchers used many compounds, for example, 5-Amino-1-methyl-1H-pyrazole-4-carboxamide (cas: 18213-75-7Related Products of 18213-75-7).

5-Amino-1-methyl-1H-pyrazole-4-carboxamide (cas: 18213-75-7) belongs to pyrazole derivatives. An alternative way to synthesize multisubstituted pyrazoles is the Csingle bondH arylation of simple pyrazoles. Pyrazole the presence of this nucleus in pharmacological agents of diverse therapeutic categories such as celecoxib, a potent anti-inflammatory, the antidepressant agent fezolamide have proved the pharmacological potential of the pyrazole moiety. Related Products of 18213-75-7

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Synthesis and reactivity of enamines in pyridine series was written by Benckova, M.;Vegh, D.;Kovac, J.;Friedl, Z.. And the article was included in Chemical Papers in 1989.Safety of 3-(1H-Pyrazol-3-yl)pyridine This article mentions the following:

The preparation of (E)-RCH:CHNMe₂ (R = substituted pyridyl) by the reaction of suitably substituted picolines, lutidines, and collidines with Me₂NCH(OMe)₂ was described. By the same method enamino ketones derived from acetylpyridines were prepared The rotational barriers of these enamino ketones were measured by dynamic NMR spectroscopy. The enamino ketones were cyclized with N₂H₄ and NCCH₂CONMe₂. E.g., (E)-R¹COCH:CHNMe₂ (R¹ = 2-pyridyl) gives pyrazole I and pyridinone II, resp. In the experiment, the researchers used many compounds, for example, 3-(1H-Pyrazol-3-yl)pyridine (cas: 45887-08-9Safety of 3-(1H-Pyrazol-3-yl)pyridine).

3-(1H-Pyrazol-3-yl)pyridine (cas: 45887-08-9) belongs to pyrazole derivatives. Pyrazoles, a five-membered heterocycle containing two adjacent nitrogen atoms, are the core structures found in a number of molecules that possess a wide range of pharmaceutical and agricultural activities. The pyrazole ring is resistant to oxidation and reduction but the groups, such as alkyl and formyl attached to the ring, are oxidized to respective acids. Only electrolytic oxidation, ozonolysis, and a strong base cause ring opening.Safety of 3-(1H-Pyrazol-3-yl)pyridine

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Electrocatalytic N-N cross-coupling of N-alkyl-3-aminopyrazoles at a nickel anode was written by Lyalin, B. V.;Sigacheva, V. L.;Petrosyan, V. A.. And the article was included in Russian Chemical Bulletin in 2020.Synthetic Route of C5H9N3 This article mentions the following:

Electrocatalytic N-N cross-coupling of N-alkyl-3-aminopyrazoles I (R¹ = Me, Et; R² = H, Me; R³ = Me, Et; R⁴ = H, Me) was made at a nickel anode. In the experiment, the researchers used many compounds, for example, 1-Ethyl-1H-pyrazol-3-amine (cas: 55361-49-4Synthetic Route of C5H9N3).

1-Ethyl-1H-pyrazol-3-amine (cas: 55361-49-4) belongs to pyrazole derivatives. Pyrazole and its derivatives are considered a pharmacologically important active scaffold that possesses almost all types of pharmacological activities. Pyrazoles are commonly used scaffold molecules in drug discovery projects. The use of pyrazole derivatives is based on their analgesic, anti-inflammatory, antipyretic, antiarrhythmic, sedative, muscle relaxant, neuroleptic, anticonvulsant, monoamine oxidase inhibitory, antidiabetic and antibacterial activities.Synthetic Route of C5H9N3

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Discovery of a Highly Selective, Brain-Penetrant Aminopyrazole LRRK2 Inhibitor was written by Chan, Bryan K.;Estrada, Anthony A.;Chen, Huifen;Atherall, John;Baker-Glenn, Charles;Beresford, Alan;Burdick, Daniel J.;Chambers, Mark;Dominguez, Sara L.;Drummond, Jason;Gill, Andrew;Kleinheinz, Tracy;Le Pichon, Claire E.;Medhurst, Andrew D.;Liu, Xingrong;Moffat, John G.;Nash, Kevin;Scearce-Levie, Kimberly;Sheng, Zejuan;Shore, Daniel G.;Van de Poel, Herve;Zhang, Shuo;Zhu, Haitao;Sweeney, Zachary K.. And the article was included in ACS Medicinal Chemistry Letters in 2013.SDS of cas: 5334-39-4 This article mentions the following:

The modulation of LRRK2 kinase activity by a selective small mol. inhibitor has been proposed as a potentially viable treatment for Parkinson’s disease. By using aminopyrazoles as aniline bioisosteres, we discovered a novel series of LRRK2 inhibitors. Herein, we describe our optimization effort that resulted in the identification of a highly potent, brain-penetrant aminopyrazole LRRK2 inhibitor (18, I) that addressed the liabilities (e.g., poor solubility and metabolic soft spots) of our previously disclosed anilino-aminopyrimidine inhibitors. In in vivo rodent PKPD studies, 18 demonstrated good brain exposure and engendered significant reduction in brain pLRRK2 levels post-i.p. administration. The strategies of bioisosteric substitution of aminopyrazoles for anilines and attenuation of CYP1A2 inhibition described herein have potential applications to other drug discovery programs. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4SDS of cas: 5334-39-4).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. An alternative way to synthesize multisubstituted pyrazoles is the Csingle bondH arylation of simple pyrazoles. Pyrazole the presence of this nucleus in pharmacological agents of diverse therapeutic categories such as celecoxib, a potent anti-inflammatory, the antidepressant agent fezolamide have proved the pharmacological potential of the pyrazole moiety. SDS of cas: 5334-39-4

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Variable-Field Study of ¹³C,^35,37Cl Residual Dipolar Coupling in the ¹³C CPMAS NMR Spectra of Pyrazole Derivatives was written by Olivieri, Alejandro C.;Elguero, Jose;Sobrados, Isabel;Cabildo, Pilar;Claramunt, Rosa M.. And the article was included in Journal of Physical Chemistry in 1994.Recommanded Product: 15953-73-8 This article mentions the following:

High-resolution solid-state ¹³C NMR spectra of the chlorinated derivatives 3,5-dimethyl-4-chloropyrazole, 4-chloro-5-methylpyrazole, and 3,5-bis(4′-chloropyrazol-1-yl)-4-chloropyrazole [I (R = Me, H) and II, resp.] were recorded at 100.6 MHz (B₀ = 9.4 T) and at 50.3 MHz (B₀ = 4.7 T). The signals of the carbons bonded to chlorine appear as doublets at 9.4 T and as broad triplets at 4.7 T, due to incompletely averaged ¹³C,^35,37Cl dipolar coupling. The line shapes can be successfully simulated assuming typical values for the C-Cl bond distance and ³⁵Cl quadrupole coupling constant (including its sign). In the experiment, the researchers used many compounds, for example, 4-Chloro-3,5-dimethyl-1H-pyrazole (cas: 15953-73-8Recommanded Product: 15953-73-8).

4-Chloro-3,5-dimethyl-1H-pyrazole (cas: 15953-73-8) belongs to pyrazole derivatives. The 1H-pyrazole provides an excellent means by which to provide the requisite hydrogen bond acceptor–donor motifs, whether as a monocyclic ring or as a fused indazole ring. Pyrazole the presence of this nucleus in pharmacological agents of diverse therapeutic categories such as celecoxib, a potent anti-inflammatory, the antidepressant agent fezolamide have proved the pharmacological potential of the pyrazole moiety. Recommanded Product: 15953-73-8

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Ester and Amide Derivatives of the Nonsteroidal Antiinflammatory Drug, Indomethacin, as Selective Cyclooxygenase-2 Inhibitors was written by Kalgutkar, Amit S.;Marnett, Alan B.;Crews, Brenda C.;Remmel, Rory P.;Marnett, Lawrence J.. And the article was included in Journal of Medicinal Chemistry in 2000.Computed Properties of C5H9N3 This article mentions the following:

Recent studies from our laboratory have shown that derivatization of the carboxylate moiety in substrate analog inhibitors, such as 5,8,11,14-eicosatetraynoic acid, and in nonsteroidal antiinflammatory drugs (NSAIDs), such as indomethacin and meclofenamic acid, results in the generation of potent and selective cyclooxygenase-2 (COX-2) inhibitors (Kalgutkar et al. Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 925-930). This paper summarizes details of the structure-activity studies involved in the transformation of the arylacetic acid NSAID, indomethacin, into a COX-2-selective inhibitor. Many of the structurally diverse indomethacin esters and amides inhibited purified human COX-2 with IC₅₀ values in the low-nanomolar range but did not inhibit ovine COX-1 activity at concentrations as high as 66 μM. Primary and secondary amide analogs of indomethacin were more potent as COX-2 inhibitors than the corresponding tertiary amides. Replacement of the 4-chlorobenzoyl group in indomethacin esters or amides with the 4-bromobenzyl functionality or hydrogen afforded inactive compounds Likewise, exchanging the 2-Me group on the indole ring in the ester and amide series with a hydrogen also generated inactive compounds Inhibition kinetics revealed that indomethacin amides behave as slow, tight-binding inhibitors of COX-2 and that selectivity is a function of the time-dependent step. Conversion of indomethacin into ester and amide derivatives provides a facile strategy for generating highly selective COX-2 inhibitors and eliminating the gastrointestinal side effects of the parent compound In the experiment, the researchers used many compounds, for example, 1-Ethyl-1H-pyrazol-5-amine (cas: 3528-58-3Computed Properties of C5H9N3).

1-Ethyl-1H-pyrazol-5-amine (cas: 3528-58-3) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 °C).Pyrazole used as a ligand to prepare organometallic compounds. Pyrazole rings have been used as core components of several leading non-steroidal anti-inflammatory drugs (NSAIDs) and antihypertensive drugs. It has also been found to be useful as a bifunctional ligand for metal catalysis.Computed Properties of C5H9N3

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Reactions with nitriles: a novel synthesis of furo[2,3-c]pyrazoles and pyrano[2,3-c]pyrazoles was written by Aziz, Suzan I.;Abd-Allah, Sanaa O.;Ibrahim, Nadia S.. And the article was included in Heterocycles in 1984.Category: pyrazoles-derivatives This article mentions the following:

The title compounds I (R = CN, Bz), II and III (R¹ = Ph, p-MeOC₆H₄, X = NH, O) were prepared in 80-90% yields by treating 4-bromo-3-methyl-2-pyrazolin-5-one (IV) with activated nitriles. Thus, refluxing IV with CH₂(CN)₂ in EtOH in the presence of piperidine for 3 h gave 85% I (R = CN). In the experiment, the researchers used many compounds, for example, 4-Bromo-3-methyl-1H-pyrazol-5(4H)-one (cas: 51395-52-9Category: pyrazoles-derivatives).

4-Bromo-3-methyl-1H-pyrazol-5(4H)-one (cas: 51395-52-9) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 °C).Pyrazole used as a ligand to prepare organometallic compounds. Pyrazole the presence of this nucleus in pharmacological agents of diverse therapeutic categories such as celecoxib, a potent anti-inflammatory, the antidepressant agent fezolamide have proved the pharmacological potential of the pyrazole moiety. Category: pyrazoles-derivatives

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Design of new N-polyether pyrazole derived ligands: synthesis, characterization and regioselectivity was written by Guerrero, Miguel;Perez, Jose A.;Ros, Josep;Branchadell, Vicenc;Pellicer, Eva;Sort, Jordi;Pons, Josefina. And the article was included in Current Organic Synthesis in 2014.Quality Control of 2-(5-Methyl-1H-pyrazol-3-yl)pyridine This article mentions the following:

In this paper, for the first time the synthesis in satisfactory yields and characterization of a new family of five N-polyetheralkyl- 3,5-pyrazole derived ligands I (R¹ = R² = 2-Py, Ph; R² = CH₃) as well as regioselectivity studies by NMR techniques is presented. Ligands I (R¹ = R² = 2-Py, Ph; R² = CH₃) were obtained by N-alkylation reaction, whereas for I (R¹ = 2-Py; R² = Me) O-alkylation reaction was followed. In N-alkylation, the alkylating agent was 1-chloro-2-[2-(2-methoxyethoxy)ethoxy]ethane, NaOEt as base and dry toluene as solvent. In O-alkylation, the alkylating agent is 1- chloro-2-[2-(2-methoxyethoxy)ethoxy]ethane, metallic Na as a base and dry tetrahydrofurane as solvent. In general, the two methods lead to high yields (60-95%), with reaction times of 24 h, except for I (R¹ = R² = 2-Py) 48 h. Furthermore, the different regioselectivity observed in the synthetic reactions of pyrazole precursors with one pyridyl substituent has been rationalized from theor. calculations All together proves that the different behavior depends on whether the rate determining step is the SN₂ reaction or the formation of the precursor complexes between pyrazolide-Na⁺ chelates and the polyether chloride chain. The application of this new family in supramol. crystal engineering is interesting due to the different bonding properties of the heteroatoms (N vs. O) present in the structure of the ligands. In the experiment, the researchers used many compounds, for example, 2-(5-Methyl-1H-pyrazol-3-yl)pyridine (cas: 19959-77-4Quality Control of 2-(5-Methyl-1H-pyrazol-3-yl)pyridine).

2-(5-Methyl-1H-pyrazol-3-yl)pyridine (cas: 19959-77-4) belongs to pyrazole derivatives. Pyrazole has two ring nitrogen atoms in which N1 is pyrrolic and N2 is pyridine-like. The N1 nitrogen is not reactive but is deprotonated in the presence of a base-forming anion. Pyrazoles can be selectively lithiated at different carbons and subsequently react with electrophiles depending on the substitution patterns.Quality Control of 2-(5-Methyl-1H-pyrazol-3-yl)pyridine

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics