Category: 67-51-6

An article Correlation between Equilibrium Constant and Stabilization Energy: A Combined Approach Based on Chemical Thermodynamics, Statistical Thermodynamics, and Density Functional Reactivity Theory WOS:000515216300008 published article about DFRT BASED APPROACH; BASIS-SET; NUCLEOBASES; UNDERSTAND; CLUSTERS; HARDNESS; BINDING; ADDUCT in [Hamid, Aabid; Roy, Ram Kinkar] Birla Inst Technol & Sci, Dept Chem, Pilani 333031, Rajasthan, India in 2020.0, Cited 28.0. Formula: C5H8N2. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6

In the present work, an attempt is made to establish the correlation between equilibrium constant and stabilization energy [Delta E-SE(AB)] generated from density functional reactivity theory (DFRT). The reactions chosen here are of type A + B (sic) AB (i.e., adduct formation type) between an electron acceptor, A, and an electron donor, B. The representative acceptors are methyltrioxorhenium (MTO) and substituted benzaldehydes whereas donors are 26 mono- and bidentate ligands (having N-donors) and semicarbazide. The trends of experimentally generated equilibrium constant (K) values match with those of Delta E-SE(AB) in most of the cases, both in gas phase as well as in solvent. Justification of this reliable correlation is provided analytically using the expressions of standard Gibbs free energy of reaction (i.e., Delta(r)G(theta)) and the stabilization energy expression generated by DFRT. A further analytical explanation (albeit not very rigorous) is provided through statistical thermodynamics showing how equilibrium constant (K) is related to Delta E-SE(AB) for reactions of the type A + B (sic) AB, where either A or B is a common species.

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Pyrazole – Wikipedia,
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Computed Properties of C5H8N2. In 2020.0 J COORD CHEM published article about RING-OPENING POLYMERIZATION; MOLECULAR-STRUCTURE; CRYSTAL; LUMINESCENCE; ANTITUMOR; ZN(II) in [Tayo, Alain Djampouo; Djoumbissie, Alvine; Fomuta, Tanyi Rogers; Tagne, Alain C. Kuate; Ngoune, Jean] Univ Dschang, Dept Chem, Dschang, Cameroon; [Golngar, Djimassingar] Mongo Polytech Univ Inst IUPM, Dept Chem, Mongo, Chad; [Anguile, Jean Jacques] Univ Sci & Tech Masuku, Dept Chem, Franceville, Gabon; [Eleuterio, Alvarez] Univ Seville, Inst Invest Quim CSIC, Seville, Spain in 2020.0, Cited 35.0. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6.

Two new homo-dinuclear zinc(II) complexes, bis(mu-pyrazolato-) bis[(formato)(pyrazole)zinc(II)], [{Zn(OCHO)(pzH)}(2)(mu-N2H3C3)(2)] (1) and bis(mu-3,5-dimethylpyrazolato)bis[(formato)(-3,5-dimethylpyrazole) zinc(II)], [{Zn(dmpzH)(OCHO)}(2)(m-N2H7C5)(2)] (2), were synthesized through the reactions of zinc(II) formate dihydrate, Zn(OCHO)(2)center dot 2H(2)O with pyrazole (pzH = C3H4N2) and 3,5-dimethyl-pyrazole (dmpzH = C5H8N2), respectively, in toluene at room temperature. These dinuclear complexes have been characterized using different analytical techniques; elemental and thermogravimetric analyses, IR and H-1-NMR spectroscopies, single-crystal X-ray diffraction and DFT studies. Compound 1 crystallized in the P (1) over bar space group of the triclinic crystal system with unit cell parameters a = 8.205(3) angstrom, b = 8.864(5) angstrom, c = 14.486(7) angstrom, alpha = 104.929(14)degrees, beta = 91.214(11)degrees and gamma = 106.921(8)degrees. Compound 2 crystallized in the P2(1)/c space group of the monoclinic crystal system with cell parameters a = 8.400(3) angstrom, b = 11.020(4) angstrom, c = 14.930(5) angstrom, alpha = gamma = 90 degrees and beta = 106.3(10)degrees. Pseudo-tetrahedral coordination geometries were observed around the zinc(II) centers in both complexes, constructed by one oxygen atom from a formate anion and three nitrogen atoms from one pzH and two pyrazolato in 1 or one dmpzH and two 3,5-dimethylpyrazolato in 2. The bulk of these materials are consolidated by weak and strong N-H center dot center dot center dot O, C-H center dot center dot center dot O, C-N center dot center dot center dot O and C-H center dot center dot center dot pi, N-H center dot center dot center dot pi and C-O center dot center dot center dot O intra/intermolecular interactions resulting to zigzag networks containing empty voids. DFT studies on both compounds revealed their optimized structures, frontier molecular orbitals, theoretical IR frequencies and the global reactivity descriptors. [GRAPHICS]

Computed Properties of C5H8N2. Welcome to talk about 67-51-6, If you have any questions, you can contact Tayo, AD; Djoumbissie, A; Golngar, D; Fomuta, TR; Tagne, ACK; Anguile, JJ; Ngoune, J; Eleuterio, A or send Email.

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

Name: 3,5-Dimethyl-1H-pyrazole. I found the field of Science & Technology – Other Topics very interesting. Saw the article Photocatalytic three-component asymmetric sulfonylation via direct C(sp(3))-H functionalization published in 2021.0, Reprint Addresses Gong, L (corresponding author), Xiamen Univ, Coll Chem & Chem Engn, iChEM, Key Lab Chem Biol Fujian Prov, Xiamen, Fujian, Peoples R China.. The CAS is 67-51-6. Through research, I have a further understanding and discovery of 3,5-Dimethyl-1H-pyrazole.

The direct and selective C(sp(3))-H functionalization of cycloalkanes and alkanes is a highly useful process in organic synthesis owing to the low-cost starting materials, the high step and atom economy. Its application to asymmetric catalysis, however, has been scarcely explored. Herein, we disclose our effort toward this goal by incorporation of dual asymmetric photocatalysis by a chiral nickel catalyst and a commercially available organophotocatalyst with a radical relay strategy through sulfur dioxide insertion. Such design leads to the development of three-component asymmetric sulfonylation involving direct functionalization of cycloalkanes, alkanes, toluene derivatives or ethers. The photochemical reaction of a C(sp(3))-H precursor, a SO2 surrogate and a common alpha,beta-unsaturated carbonyl compound proceeds smoothly under mild conditions, delivering a wide range of biologically interesting alpha-C chiral sulfones with high regio- and enantioselectivity (>50 examples, up to >50:1 rr and 95% ee). This method is applicable to late-stage functionalization of bioactive molecules, and provides an appealing access to enantioenriched compounds starting from the abundant hydrocarbon compounds. The direct and selective C(sp(3))-H functionalization of cycloalkanes and alkanes is useful in organic synthesis but its application to asymmetric catalysis has been less explored. Here, the authors demonstrate the incorporation of a dual asymmetric photocatalyst which leads to the development of asymmetric sulfonylation involving direct functionalization of cycloalkanes, alkanes, toluene derivatives or ethers.

Welcome to talk about 67-51-6, If you have any questions, you can contact Cao, S; Hong, W; Ye, ZQ; Gong, L or send Email.. Name: 3,5-Dimethyl-1H-pyrazole

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Pyrazole – Wikipedia,
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Gokalp, M; Dede, B; Tilki, T; Atay, CK in [Gokalp, Merve; Dede, Bulent; Tilki, Tahir] Suleyman Demirel Univ, Fac Sci & Arts, Dept Chem, TR-32260 Isparta, Turkey; [Atay, Cigdem Karabacak] Mehmet Akif Ersoy Univ, Fac Educ, Dept Basic Educ, TR-15030 Burdur, Turkey published Triazole based azo molecules as potential antibacterial agents: Synthesis, characterization, DFT, ADME and molecular docking studies in 2020.0, Cited 40.0. Name: 3,5-Dimethyl-1H-pyrazole. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6.

In this study, three triazole based azo molecules [3-amino-4-[1H-1,2,4-triazole-3-yldiazenyl]-1H-pyrazole-5-ol (1), 3-[(3,5-dimethyl-1H-pyrazole-4-yl)diazenyl]-1H-1,2,4-triazole (2) and 4-[1H-1,2,4triazole-3yldiazenyl]benzene-1,3-diol (3)] were, synthesized and characterized by using 1H NMR, FTIR, UV-vis and mass spectra. The molecular structure, vibrational spectroscopic data, electronic transition absorption wavelengths, HOMOs and LUMOs analyses, molecular electrostatic potential (MEP) and potential energy surface (PES) diagrams were calculated by using DFT/B3LYP method with 6-311G(d,p) basis set. NMR chemical shift calculations were performed by using the gauge-invariant atomic orbital (GIAO) method. The spectroscopic results obtained from quantum chemical calculations of the 1, 2 and 3 molecules were in good agreement with the experimental data. Antibacterial activities of the 1, 2 and 3 were investigated against four different bacterial cultures. Although 1 molecule did not show very good antibacterial activity, 2 and 3 showed good activity against Staphylococcus aureus at a MIC of 250 and 62.5 mg/mL, respectively. Druglikeness and some of the pharmacokinetic properties of the 1, 2 and 3 were also examined. In addition, molecular docking studies were performed to investigate the antibacterial properties of synthesized compounds by in silico method. For this purpose, beta-ketoacyl-acyl carrier protein (ACP) synthase III (KAS III) and lipoteichoic acid synthase (LtaS) inhibitory properties of 1, 2 and 3 molecules were investigated. Although all of the synthesized compounds showed antibacterial properties according to the results of the molecular docking studies, the best results were obtained by the compound 3 which interacts with both KAS III and LtaS with binding energy of -7.17 and -7.53 kcal/mol, respectively. (C) 2020 Elsevier B.V. All rights reserved.

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Authors Vafaee, A; Davoodnia, A; Nakhaei, A; Yadegarian, S; Nejatianfar, M in MAIK NAUKA/INTERPERIODICA/SPRINGER published article about in [Vafaee, A.; Davoodnia, A.] Islamic Azad Univ, Dept Chem, Mashhad Branch, Mashhad 9175687119, Razavi Khorasan, Iran; [Davoodnia, A.; Nakhaei, A.] Islamic Azad Univ, Young Researchers & Elite Club, Mashhad Branch, Mashhad 9175687119, Razavi Khorasan, Iran; [Nejatianfar, M.] Ferdowsi Univ Mashhad, Dept Chem, Fac Sci, Mashhad 9177948974, Razavi Khorasan, Iran in 2021.0, Cited 33.0. Recommanded Product: 67-51-6. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6

Two novel room-temperature disulfonic acid functionalized ionic liquids derived from 3,5-dimethyl-1H-pyrazole consisting of chloride and trichlorostannate anions, 3,5-dimethyl-1,2-disulfonic acid-1H-pyrazolium chloride and 3,5-dimethyl-1,2-disulfonic acid-1H-pyrazolium trichlorostannate, have been synthesized, characterized and evaluated for their catalytic efficiency in the synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones by the one-pot, three-components reaction of phthalhydrazide, an aromatic aldehyde and malononitrile or ethyl cyanoacetate under solvent-free conditions. The results have demonstrated high catalytic activity of these novel ionic liquids containing acidic SO3H groups in producing high yields of the desired products in short reaction time. The ionic liquids can be used at least four times without any noticeable decrease in catalytic activity.

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

I found the field of Chemistry very interesting. Saw the article Molecular squares, coordination polymers and mononuclear complexes supported by 2,4-dipyrazolyl-6H-1,3,5-triazine and 4,6-dipyrazolylpyrimidine ligands published in 2019.0. Application In Synthesis of 3,5-Dimethyl-1H-pyrazole, Reprint Addresses Halcrow, MA (corresponding author), Univ Leeds, Sch Chem, Woodhouse Lane, Leeds LS2 9JT, W Yorkshire, England.. The CAS is 67-51-6. Through research, I have a further understanding and discovery of 3,5-Dimethyl-1H-pyrazole

The Fe[BF4](2) complex of 2,4-di(pyrazol-1-yl)-6H-1,3,5-triazine (L-1) is a high-spin molecular square, [{Fe(L-1)}(4)(mu-L-1)(4)][BF4](8), whose crystals also contain the unusual HPzBF(3) (HPz = pyrazole) adduct. Three other 2,4-di(pyrazol-1-yl)-6H-1,3,5-triazine derivatives with different pyrazole substituents (L-2-L-4) are unstable in the presence of first row transition ions, but form mononuclear, polymeric or molecular square complexes with silver(i). Most of these compounds involve bis-bidentate di(pyrazolyl)triazine coordination, which is unusual for that class of ligand, and the molecular squares encapsulate one or two BF4-, ClO4- or SbF6- ions through combinations of anion pi, AgX and/or C-HX (X = O or F) interactions. Treatment of Fe[NCS](2) or Fe[NCSe](2) with 4,6-di(pyrazol-1-yl)-2H-pyrimidine (L-5) or its 2-methyl and 2-amino derivatives (L-6 and L-7) yields mononuclear [Fe(NCE)(2)L-2] and/or the 1D coordination polymers catena-[Fe(NCE)(2)(mu-L)] (E = S or Se, L = L-5-L-7). Alcohol solvates of isomorphous [Fe(NCS)(2)L-2] and [Fe(NCSe)(2)L-2] compounds show different patterns of intermolecular hydrogen bonding, reflecting the acceptor properties of the anion ligands. These iron compounds are all high-spin, although annealing solvated crystals of [Fe(NCSe)(2)(L-5)(2)] affords a new phase exhibiting an abrupt, low-temperature spin transition. Catena-[Fe(H2O)(2)(mu-L-5)][ClO4](2) is a coordination polymer of alternating cis and trans iron centres.

Application In Synthesis of 3,5-Dimethyl-1H-pyrazole. Welcome to talk about 67-51-6, If you have any questions, you can contact Berdiell, IC; Farmiloe, SE; Kulmaczewski, R; Halcrow, MA or send Email.

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COA of Formula: C5H8N2. Authors Bhattacharyya, D; Sarmah, BK; Nandi, S; Srivastava, HK; Das, A in AMER CHEMICAL SOC published article about in [Srivastava, Hemant Kumar] Natl Inst Pharmaceut Educ & Res Guwahati, Dept Med Chem, Gauhati 781101, Assam, India; [Bhattacharyya, Dipanjan; Sarmah, Bikash Kumar; Nandi, Sekhar; Das, Animesh] Indian Inst Technol Guwahati, Dept Chem, Gauhati 781039, Assam, India in 2021.0, Cited 78.0. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6

Herein, a phosphine-free pincer ruthenium(III) catalyzed beta-alkylation of secondary alcohols with primary alcohols to alpha-alkylated ketones and two different secondary alcohols to beta-branched ketones are reported. Notably, this transformation is environmentally benign and atom efficient with H2O and H-2 gas as the only byproducts. The protocol is extended to gram-scale reaction and for functionalization of complex vitamin E and cholesterol derivatives.

About 3,5-Dimethyl-1H-pyrazole, If you have any questions, you can contact Bhattacharyya, D; Sarmah, BK; Nandi, S; Srivastava, HK; Das, A or concate me.. COA of Formula: C5H8N2

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

An article Prediction of N-15 NMR chemical shifts for nitrogenated aromatic compounds WOS:000549384300010 published article about DFT; MOLECULES; ACCURACY; ENERGIES; CCSD(T) in [de Oliveira, Marcelo T.; Alves, Julia M. A.] Univ Sao Paulo, Sao Carlos Inst Chem, Av Trabalhador Sao Carlense 400, BR-13560970 Sao Carlos, SP, Brazil; [Morais, Sara F. de A.; Braga, Ataualpa A. C.] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Sao Paulo, SP, Brazil in 2020.0, Cited 33.0. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6. Category: pyrazoles-derivatives

Building on recent developments, we compare performance of two distinct protocols, namely SMD-mPW1PW91/6-311+G(2d,p) and CPCM-OLYP/pcSseg-2, for the computation of N-15 chemical shifts of nitrogenated aromatic compounds. The latter shows best overall performance (MAD 5.3 ppm) albeit results in chloroform favors the former. [GRAPHICS] .

Category: pyrazoles-derivatives. Bye, fridends, I hope you can learn more about C5H8N2, If you have any questions, you can browse other blog as well. See you lster.

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Pyrazole – Wikipedia,
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I found the field of Chemistry; Engineering very interesting. Saw the article Removal of methylene blue by new tunable aryl/alkyl ionic liquids/salts (TAAILs) from aqueous solution published in 2020.0. Name: 3,5-Dimethyl-1H-pyrazole, Reprint Addresses Ozdemir, MC (corresponding author), Middle East Tech Univ, Fac Engn, Dept Environm Engn, TR-06800 Ankara, Turkey.. The CAS is 67-51-6. Through research, I have a further understanding and discovery of 3,5-Dimethyl-1H-pyrazole

The removal of methylene blue (MB) from aqueous solution has been investigated using new tunable 1-aryl-2-alkyl-3,5-dimethylpyrazolium hexafluorophosphate salts ([Ph(R)C(R?)pz][PF6], R: -Cl, -Br, -Me, -OMe, R?: -C2H5, or -C4H9) as an extractant and methylene chloride as a diluent. The influence of p-substituent and alkyl chain length on the removal efficiency of MB from aqueous solution was investigated. The obtained results show that MB was extracted from aqueous solution with high extraction efficiency up to 99.7 % in a very short time. The salt (4a) used for extraction of MB was recovered and reused for four runs.

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

Name: 3,5-Dimethyl-1H-pyrazole. In 2021.0 ANGEW CHEM INT EDIT published article about C-H BONDS; ALIPHATIC AMIDES; ARYLATION; AMINOBORATION; ESTERS; FUNCTIONALIZATION; ACTIVATION; SECONDARY; CONSTRUCTION; AMIDATION in [Du, Rongrong; Liu, Luhua; Xu, Senmiao] Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Oxo Synth & Select Oxidat, Ctr Excellence Mol Synth,Suzhou Res Inst, Lanzhou 730000, Peoples R China; [Du, Rongrong; Liu, Luhua] Univ Chinese Acad Sci, Beijing 100049, Peoples R China; [Xu, Senmiao] Hangzhou Normal Univ, Minist Educ, Key Lab Organosilicon Chem & Mat Technol, Hangzhou 311121, Peoples R China in 2021.0, Cited 95.0. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6.

Reported herein is the pyrazole-directed iridium-catalyzed enantioselective borylation of unbiased methylene C-H bonds at the position beta to a nitrogen center. The combination of a chiral bidentate boryl ligand, iridium precursor, and pyrazole directing group was responsible for the high regio- and enantioselectivity observed. The method tolerated a vast array of functional groups to afford the corresponding C(sp(3))-H functionalization products with good to excellent enantioselectivity.

Welcome to talk about 67-51-6, If you have any questions, you can contact Du, RR; Liu, LH; Xu, SM or send Email.. Name: 3,5-Dimethyl-1H-pyrazole

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