Category: pyrazoles-derivatives

He, Dingsheng published the artcileImpact of Lewis Base on Chemical Reactivity and Separation Efficiency for Hydrated Fourth-Row Transition Metal (II) Complexes: An ONIOM DFT/MM Study, Category: pyrazoles-derivatives, the publication is Journal of Physical Chemistry A (2014), 118(16), 2984-2994, database is CAplus and MEDLINE.

In this paper, two-layer ONIOM combinations of high-level quantum mechanics (QM) and inexpensive mol. mechanics (MM) are successfully used to investigate the structural characters of metal (M, all the transition metals in the fourth period)-H₂O-Lewis base (A^–) complexes. Global and local descriptors of chem. reactivity and selectivity from conceptual d. functional theory are employed to show the properties of the active complexes of M(H₂O)₂A₂ and to study the effect of the Lewis base for the separation of transition metal ions. It is shown that chem. potential, hardness, electrophilicity, as well as the dual and multiphilic descriptors are adequate for characterizing the global and local reactivity trends of the M(H₂O)₂A₂ complex. It is found that the reactivity is well localized at the metallic center in M(H₂O)₂A₂ and the dual descriptor (Δf_M(r)) can also be used to characterize the directional attack of the electrophile and nucleophile except for the selectivity of the reaction. On the basis of the values of ω_M and Δs_k, and the sign of Δf_M(r), the selectivity of the nucleophilic reagent (R^–) for M(II) in M(H₂O)₂A₂ (from high to low) follows this order: Cu(II) > Ni(II) > Co(II) > Fe(II) ≫ Mn(II) > Zn(II) > Cr(II). The Lewis base (A^–) improves chem. reactivity and selectivity because of changing the reaction path and forming an intermediate, which possesses the higher antibonding character and the larger HOMO/LUMO gap. NBO or AIM ALL anal. and Frontier orbital theory results presented here provided more theor. support for the above reactivity and selectivity studies.

Journal of Physical Chemistry A published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C17H14N2O2, Category: pyrazoles-derivatives.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

He, Dingsheng published the artcileQuantum chemical study of extraction characteristics of kinetic synergist OT in liquid membrane using HPMBP as carrier, HPLC of Formula: 4551-69-3, the publication is Separation and Purification Technology (2013), 289-296, database is CAplus.

Kinetic synergic extraction in solvent extraction chem. was investigated by quantum chem. computations. D. functional theory (DFT) and conceptual DFT studies were carried out for us to analyze the extraction characteristics of kinetic synergist OT (Manoxol OT) in liquid membrane containing HPMBP (1-phenyl-3-methyl-4-benzoyl-pyrazolone-5) as the carrier to sep. Cu(II) from Cu-Zn sulfate binary mixture solution Reactivity indexes verify that all the copper(II) complexes are more reactive than the zinc(II) complexes and the Cu(II) site of the copper(II) species is more electrophilic than the Zn(II) site of all the corresponding zinc(II) species in the presence of OT. The quantum chem. computation demonstrates that the extraction of Cu(II) ions is composed of the two chem. reactions and M(H₂O)₂A₂ (M = Cu and Zn) is an intermediate product. The LUMO of Cu(H₂O)₂A₂ contains high anti-bonding characters and the mol. has a smaller HOMO-LUMO gap. The formation of the intermediate product, Cu(H₂O)₂A₂, evidently improves the selectivity and the extraction rate for Cu(II) ions. The different polarity for CuR₂ and ZnR₂ provides the evidence on the selectivity of the extraction system for Cu(II) species. Through theor. computations and the anal. for the intermediate product M(H₂O)₂A₂, we can also forecast the probability of the separation for the different metal ions based on M(H₂O)₂A₂ before solvent extraction and liquid membrane separation experiments, as shown in this work.

Separation and Purification Technology published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C17H14N2O2, HPLC of Formula: 4551-69-3.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Wang, Tengfei published the artcileHydroxyl-functionalized pyrazolium ionic liquids to catalyze chemical fixation of CO₂: Further benign reaction condition for the single-component catalyst, Synthetic Route of 930-36-9, the publication is Journal of Molecular Liquids (2019), 111479, database is CAplus.

Lots of ionic liquids have been utilized as catalyst for the coupling reaction of carbon dioxide with epoxides; however, catalyzed conditions could not be regarded as benign, especially when no co-catalyst and/or organic solvent is involved. A series of hydroxyl-functionalized pyrazolium ionic liquids are firstly synthesized. They would efficiently catalyze the cycloaddition of carbon dioxide and propylene oxide under 110°C and 1.0 MPa carbon dioxide initial pressure with 1 mol% catalyst during 4 h resulting in the product yield of 91.2%. The catalytic condition is greatly refined as compared with other single-component ionic liquids with simple anion. Simultaneously, the effect of reaction temperature, amount of catalyst, carbon dioxide initial pressure, and reaction time is explored along with the reusability of catalyst. For most of epoxides with terminal substituted group, HEEPzBr presents acceptable catalytic activity. The difference of HEMPzBr, HEEPzBr, and HPEPzBr is also explored by the d. functional theory calculations

Journal of Molecular Liquids published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C9H9BrO2, Synthetic Route of 930-36-9.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Cascioferro, Stella published the artcileSynthesis and biofilm formation reduction of pyrazole-4-carboxamide derivatives in some Staphylococcus aureus strains, Recommanded Product: Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate, the publication is European Journal of Medicinal Chemistry (2016), 58-68, database is CAplus and MEDLINE.

The ability of several N-phenyl-1H-pyrazole-4-carboxamide derivatives and other pyrazoles opportunely modified at the positions 3, 4 and 5, to reduce the formation of the biofilm in some Staphylococcus aureus strains (ATCC 29213, ATCC 25923 and ATCC 6538) were investigated. All the tested compounds were able, although to a different extent, to reduce the biofilm formation of the three bacterial strains considered. Among these, the 1-(2,5-dichlorophenyl)-5-methyl-N-phenyl-1H-pyrazole-4-carboxamide 14 resulted as the best inhibitor of biofilm formation showing an IC₅₀ ranging from 2.3 to 32 μM, against all the three strains of S. aureus. Compound 14 also shows a good protective effect in vivo by improving the survival of wax moth larva (Galleria mellonella) infected with S. aureus ATCC 29213. These findings indicate that 14d is a potential lead compound for the development of new anti-virulence agents against S. aureus infections.

European Journal of Medicinal Chemistry published new progress about 23286-70-6. 23286-70-6 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Amine,Ester, name is Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate, and the molecular formula is C7H11N3O2, Recommanded Product: Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Brzozowski, Zdzislaw published the artcileDerivatives of pyrazole-1-carboxylic acid. II. Synthesis of certain 4-[2-(1-pyrazolecarboxamido)ethyl]benzenesulfonamides, Synthetic Route of 53355-55-8, the publication is Acta Poloniae Pharmaceutica (1981), 38(4), 399-405, database is CAplus.

Fifteen title compounds (I, R = H, Me, Et; R¹ = H, Me, Et, Pr, Bu, PhCH₂, Cl; R² = H, Me) were prepared in 55-91% yields from the corresponding 1-pyrazolecarbonyl chlorides and 4-H₂NSO₂C₆H₄(CH₂)₂NH₂ in Et₃N (or NaOH in aqueous Me₂CO). Some I were also obtained in the reaction of 4-H₂NSO₂C₆H₄(CH₂)₂NHCONHNH₂ (II) with BzOCH:CR¹COR in AcOH. I (R = Me, R¹ = R² = H) was addnl. prepared also from II and MeCOCH₂CH(OEt)₂. To prepare II, I (R = R² = Me, R¹ = H) was heated with N₂H₄ in EtOH.

Acta Poloniae Pharmaceutica published new progress about 53355-55-8. 53355-55-8 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Chloride,acyl chloride,Amide, name is 1H-Pyrazole-1-carbonyl chloride, and the molecular formula is C4H3ClN2O, Synthetic Route of 53355-55-8.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Brzozowski, Zdzislaw published the artcileDerivatives of 1-pyrazole carboxylic acid. I. Synthesis of certain 1-pyrazolecarbonyl chlorides, Name: 1H-Pyrazole-1-carbonyl chloride, the publication is Acta Poloniae Pharmaceutica (1981), 38(4), 393-8, database is CAplus.

Fifteen acid chlorides I (R = H, Me, Et; R¹ = H, Me, Et, Pr, Bu, PhCH₂ Cl; R² = H and Me) were prepared in 87-98% yield from the corresponding 1H– pyrazoles and COCl₂ in PhMe. Three I were converted into the corresponding amides by reaction with NH₃(g) in Et₂O. The mass spectral fragmentation of 3-ethyl-4-methyl-1-pyrazole carboxamide is presented.

Acta Poloniae Pharmaceutica published new progress about 53355-55-8. 53355-55-8 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Chloride,acyl chloride,Amide, name is 1H-Pyrazole-1-carbonyl chloride, and the molecular formula is C4H3ClN2O, Name: 1H-Pyrazole-1-carbonyl chloride.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Chauhan, Pankaj published the artcileAsymmetric Synthesis of Amino-Bis-Pyrazolone Derivatives via an Organocatalytic Mannich Reaction, Category: pyrazoles-derivatives, the publication is Journal of Organic Chemistry (2017), 82(13), 7050-7058, database is CAplus and MEDLINE.

A new series of N-Boc ketimines derived from pyrazolin-5-ones have been used as electrophiles in asym. Mannich reactions with pyrazolones. The amino-bis-pyrazolone products are obtained in excellent yields and stereoselectivities by employing a very low loading of 1 mol % of a bifunctional squaramide organocatalyst. Depending on the substitution at position 4 of the pyrazolones, the new protocol allows for the generation of one or two tetrasubstituted stereocenters, including a one-pot version combing the Mannich reaction with a base-mediated halogenation.

Journal of Organic Chemistry published new progress about 14580-22-4. 14580-22-4 belongs to pyrazoles-derivatives, auxiliary class Organic Pigment, name is 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, and the molecular formula is C10H9ClN2O, Category: pyrazoles-derivatives.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Parekh, Nikhil published the artcileStudies on antimicrobial activity for multidrug resistance strain by using phenyl pyrazolones substituted 3-(4-aminophenyl)-2-phenylquinazolin-4(3H)-one derivatives in vitro condition and their dyeing performance, SDS of cas: 14580-22-4, the publication is Fibers and Polymers (2012), 13(2), 162-168, database is CAplus.

Heterocyclic monoazo quinazolinone based azo dyes derived by the diazotization of 3-(4-aminophenyl)-2-phenylquinazolin-4(3H)-one with various Ph pyrazolones based coupling components. All the heterocyclic azo dyes were characterized by their percentage yield, UV-VIS spectroscopy, elemental anal., IR spectroscopy, ¹H NMR spectroscopy, and dyeing performance on silk, wool, nylon, and polyester fibers. All the dyes gave moderate to excellent fastness properties on each fiber. The main focus was to synthesize heterocyclic monoazo dyes that give good dyeing property along with pharmacol. activity (anti bacterial and antifungal). Therefore, the synthesized compounds were examined for their antimicrobial activity at various concentrations using well-known Kirby-Bauer disk diffusion method.

Fibers and Polymers published new progress about 14580-22-4. 14580-22-4 belongs to pyrazoles-derivatives, auxiliary class Organic Pigment, name is 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, and the molecular formula is C10H9ClN2O, SDS of cas: 14580-22-4.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Parekh, Nikhil published the artcileStudy on antibacterial activity for multidrug resistance stain by using phenyl pyrazolones substituted 3-amino 1H-pyrazolon (3,4-b) quinoline derivative in vitro condition, HPLC of Formula: 14580-22-4, the publication is International Journal of PharmTech Research (2011), 3(1), 540-548, database is CAplus.

3-Methyl-1-phenyl-4-[(E)-2-{1H-pyrazolo [3,4-b] quinolin-3-yl} diazen-1-yl]-4,5-dihydro-1H-pyrazol-5-one derivative have been synthesized by the reaction between substituted Ph pyrazolones and 3-amino-1 H-pyrazolo [3,4-b] quinoline. The novel compound structure has been established on the basis of their substituted Ph pyrazolones derivatives These compounds were tested for in vitro antifungal or antibacterial activity against Gram-Pos. and Gram-Neg. stain by standard method and synthesized compounds showed moderate to good antibacterial and antifungal activity with respect to standard drugs Ciprofloxacin and Flucanazole.

International Journal of PharmTech Research published new progress about 14580-22-4. 14580-22-4 belongs to pyrazoles-derivatives, auxiliary class Organic Pigment, name is 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, and the molecular formula is C10H9ClN2O, HPLC of Formula: 14580-22-4.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Xu, Shengjie published the artcileDesign, synthesis, and biologic evaluation of some novel N-arylpyrazole derivatives as cytotoxic agents, Application In Synthesis of 19959-71-8, the publication is Medicinal Chemistry Research (2013), 22(11), 5610-5616, database is CAplus.

A novel series of N-arylpyrazole derivatives I(R = 4-CF₃, 3,5-(CF₃)₂, 4-NO₂), II, III and IV(R = H, OC₈H₁₇) has been designed and synthesized via aromatic substitution reaction of N-nonsubstituted pyrazoles with 4-fluoronitrobenzene in the presence of base. The structures of these compounds were established on the basis of elemental (C, H, and N) and spectral anal. (¹H NMR, ¹³C NMR, HRMS, and FT-IR). All the compounds were tested for their cytotoxic activity in vitro against four human tumor cell lines: carcinoma (Bel-7402), nasopharyngeal carcinoma (KB), immature granulocyte leukemia (HL-60), and gastrocarcinoma (BGC-823) by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay. The results showed that most of the obtained compounds exhibited promising cytotoxicity against tested carcinoma cell lines with low IC₅₀ values. The bis-pyrazole derivative IV(R = OC₈H₁₇), bearing alkoxy group on the 5-position of Ph ring, was the most effective one. It is inhibition of cell growth of Bel-7402 cells was 1.5-fold higher than that found for cisplatin. And, also mono-pyrazole derivatives I(R = 4-CF₃, 3,5-(CF₃)₂) decorated with trifluoromethyl group on the Ph ring, displayed better cytotoxicity than that of cisplatin against Bel-7402 cell line.

Medicinal Chemistry Research published new progress about 19959-71-8. 19959-71-8 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Pyridine, name is 4-(1H-Pyrazol-4-yl)pyridine, and the molecular formula is C18H10F3NO3S2, Application In Synthesis of 19959-71-8.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics