Day: November 15, 2022

Marchetti, Fabio published the artcileA new family of ionic dinuclear strontium (imH2)2[Sr2(Q)6] compounds (imH = imidazole; QH = 1-phenyl-3-methyl-4-acylpyrazol-5-one), Safety of 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, the main research area is strontium acylpyrazolonato imidazolium preparation structure; crystal structure strontium pivaloylpyrazolonato methoxyethanol imidazolium.

New neutral [Sr(Q)2(L)n]m or ionic (imH2)2[Sr2(Q)6] air stable complexes (QH = 1-phenyl-3-methyl-4-R(C:O)-pyrazol-5-one; in detail Q = QT for R = CH2CMe3, Q = QP for R = Ph and Q = QF for R = CF3; n = m = 1 for L = tetraglyme (2,5,8,11,14-pentaoxapentadecane); n = m = 2 for L = H2O; n = 2 and m = 1 for moeH (2-methoxyethanol), dmaeH (N,N-dimethylaminoethanol) or phen (1,10-phenanthroline); imH = imidazole) were synthesized and fully characterized. The x-ray crystal structures of [Sr(QT)2(moeH)2]2 and of (imH2)2[Sr2(QT)6] were determined [Sr(QT)2(moeH)2]2 contains an eight-coordinate Sr atom in a square antiprismatic environment, due two bidentate chelating Q donors and two bidentate 2-methoxyethanol ligands. The compound (imH2)2[Sr2(QT)6] is composed of two imidazolium cations and a dianionic fragment [Sr2(QT)6]2-, which is a centrosym. dimer containing four terminal and two bridging Q donor ligands.

Journal of the Chemical Society, Dalton Transactions published new progress about Crystal structure. 1691-93-6 belongs to class pyrazoles-derivatives, name is 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, and the molecular formula is C12H9F3N2O2, Safety of 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one.

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

Marchetti, Fabio published the artcileSynthesis and characterization of copper(I) and copper(II) coordination compounds containing 4-acylpyrazolon-5-ato ligands. Crystal structure of [(4-trifluoroacetyl-1-phenyl-3-methylpyrazolon-5-ato)bis(triphenylphosphine)copper(I)], SDS of cas: 1691-93-6, the main research area is crystal structure copper trifluoroacetylphenylmethylpyrazolone triphenylphosphine; copper acylpyrazolone derivative preparation triphenylphosphine reduction.

New [(Q)2CuII] and [(Q)2(L)CuII] derivatives (in general QH is 1-R-3-methyl-4-R’-pyrazol-5-one; in particular: Q’H: R = C6H5, R’ = C6H5(C=O); Q”H: R = C6H5, R’ = CH3(C=O); QFH: R = C6H5, R’ = CF3(C=O); QClH: R = C6H5, R’ = CCl3(C=O); QBrH: R = C6H5, R’ = p-BrC6H4(C=O); QAH: R = C6H5, R’ = p-CH3O-C6H4(C=O), QEH: R = C6H5, R’ = C6H13(C=O); QMH: R = CH3, R’ = C6H5(C=O); QDH: R = CH3, R = CH3(C=O); QBH: R = C6H5, R’ = C6H5(C=N(p-CH3C6H4)); L = 2,2′-bipyridine or 1,10-phenanthroline) were synthesized and characterized through anal. and spectral techniques. When (Q)2CuII interacted with an excess of PPh3, reduction to Cu(I) was observed and (Q)Cu1(PPh3)2 complexes were synthesized. (QF)CuI(PPh3)2 was characterized by single crystal x-ray diffraction in monoclinic space group P21/c, R = 0.069. The coordination environment of Cu is a distorted tetrahedron: the P-Cu-P angle is 127.8(1)° and the ligand bite O-Cu-O angle is 87.8(3)°; the Cu-O bond distances are 2.075(7) and 2.109(7) Å, while Cu-P are 2.246(3) and 2.254(3) Å.

Polyhedron published new progress about Crystal structure. 1691-93-6 belongs to class pyrazoles-derivatives, name is 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, and the molecular formula is C12H9F3N2O2, SDS of cas: 1691-93-6.

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

Encinas, Lourdes published the artcileEncoded Library Technology as a Source of Hits for the Discovery and Lead Optimization of a Potent and Selective Class of Bactericidal Direct Inhibitors of Mycobacterium tuberculosis InhA, Formula: C9H14N2O2, the main research area is pyrrolidinylpyrazolecarboxamide benzofuranylcarbonyl derivative preparation tuberculostatic structure activity.

Tuberculosis (TB) is one of the world’s oldest and deadliest diseases, killing a person every 20 s. InhA, the enoyl-ACP reductase from Mycobacterium tuberculosis, is the target of the frontline antitubercular drug isoniazid (INH). Compounds that directly target InhA and do not require activation by mycobacterial catalase peroxidase KatG are promising candidates for treating infections caused by INH resistant strains. The application of the encoded library technol. (ELT) to the discovery of direct InhA inhibitors yielded compound I endowed with good enzymic potency but with low antitubercular potency. This work reports the hit identification, the selected strategy for potency optimization, the structure-activity relationships of a hundred analogs synthesized, and the results of the in vivo efficacy studies performed with the lead compound II.

Journal of Medicinal Chemistry published new progress about Crystal structure. 769132-77-6 belongs to class pyrazoles-derivatives, name is 3-Isobutyl-1-methyl-1H-pyrazole-5-carboxylic acid, and the molecular formula is C9H14N2O2, Formula: C9H14N2O2.

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

Taylor, Scott D. published the artcileA Fresh Look at the Staudinger Reaction on Azido Esters: Formation of 2H-1,2,3-Triazol-4-ols from α-Azido Esters Using Trialkyl Phosphines, Computed Properties of 27412-71-1, the main research area is triazolol preparation; azido acid ester preparation reaction phosphine.

Ph esters of α-azido acids react with trialkylphosphines in THF/H2O to give 5-substituted 2H-1,2,3-triazol-4-ols in good to excellent yields. In contrast, their reaction with PPh3 in THF/H2O give the amino esters as the major product and no triazoles. Reaction between an α-azido Ph ester and P(OEt)3 provided the corresponding phosphoramidate in excellent yield, but no triazole was formed. The authors warn that 5,5-diphenyl-3,5-dihydro-4H-1,2,3-triazol-4-one and 1,2,3-triazaspiro[4.4]non-1-en-4-one decompose explosively at higher temperatures

Organic Letters published new progress about Crystal structure. 27412-71-1 belongs to class pyrazoles-derivatives, name is 5-Phenyl-1H-pyrazol-3(2H)-one, and the molecular formula is C9H8N2O, Computed Properties of 27412-71-1.

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

Drozdov, A. published the artcileNew volatile heterocyclic metal diketonates for MOCVD, Application of 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, the main research area is crystal structure copper barium acylpyrazolone phen bipy tetraglyme; acylpyrazolone copper barium phen bipy tetraglyme preparation structure; copper acylpyrazolone phen bipy preparation structure CVD; barium acylpyrazolone phen tetraglyme preparation structure.

The new type of β-diketonate ligand, 4-acylpyrazol-5-ones were used for preparation of Cu(II) and Ba complexes. Two Cu and two Ba complexes containing neutral N- and O-donor ligands (such as phen, bipy, tetraglyme) were structurally characterized by single crystal x-ray diffractometry. The volatility of Cu compounds obtained was studied. The preliminary CVD experiments were conducted.

Journal de Physique IV: Proceedings published new progress about Crystal structure. 1691-93-6 belongs to class pyrazoles-derivatives, name is 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, and the molecular formula is C12H9F3N2O2, Application of 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one.

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

Barkanov, Artem published the artcileNIR-OLED structures based on lanthanide coordination compounds: synthesis and luminescent properties, SDS of cas: 1691-93-6, the main research area is lanthanide complex NIR OLED luminescence.

Electroluminescence complexes based on ytterbium and 5-methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-2,4-dihydro-3H-pyrazol-3-one (HL) ligand and various diimine-type ancillary ligands (2,2-bipyridine, bathophenanthroline, 1,10-phenanthroline) have been synthesized, and corresponding crystals were investigated. [Yb(L)3(bipy)] and [Yb(L)3(bath)] complexes have triclinic structure (P-1), while [Yb(L)3(phen)] complex has orthorhombic structure (P212121). The crystallog. parameters were determined The photoluminescence of the complexes demonstrated only bands resulted from 2F5/2→2F7/2 transition and corresponding three Stark subcomponents generated due to the crystal field action. NIR-OLED structures with emitting layers based on the [Yb(L)3(bipy)], [Yb(L)3(bath)], and [Yb(L)3(phen)] complexes have been fabricated, and their electroluminescence demonstrated maxima intensities at 978 and 1005 nm. Comparison of NIR-OLEDs power d. showed that the maximal power densities of 2.17 (978 nm) and 1.92 (1005 nm) μW x cm-2 were determined for the NIR-OLED based on [Yb(L)3(bath)] complex.

Journal of Materials Science published new progress about Crystal structure. 1691-93-6 belongs to class pyrazoles-derivatives, name is 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, and the molecular formula is C12H9F3N2O2, SDS of cas: 1691-93-6.

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

Yan, Bing published the artcileStructure-Dependent Response of a Chemiluminescence Nitrogen Detector for Organic Compounds with Adjacent Nitrogen Atoms Connected by a Single Bond, Safety of 1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid, the main research area is HPLC chemiluminescence nitrogen detector structure dependent response; single bond connected adjacent nitrogen atom organic compound detector; pyrazole hydrazine triazole derivative HPLC chemiluminescence nitrogen detector; high throughput screening pyrazole hydrazine triazole derivative chemiluminescence detector.

High-throughput screening (HTS) of chem. libraries is indispensable for drug discovery research. However, the HTS data quality for lead discovery, lead optimization, and quant. structure activity relation studies was severely compromised due to the uncertain compound concentrations in screening plates. To address this issue, the authors compared various high-throughput technologies for quantification of compounds in microtiter plate format without the need for authentic compounds as standards and identified the chemiluminescence nitrogen detector (CLND) as the method of choice at the present time. However, the structure dependence of this detector was not well studied. A proposed rule suggested that the only exception to equimolar response is for compounds that contain adjacent nitrogen atoms. The response should be zero when the adjacent nitrogen atoms are connected by a double bond and 0.5 when they are connected by a single bond. The authors studied a broad range of compounds with isolated and adjacent nitrogen atoms. Compounds with isolated nitrogen atoms produce an equimolar response with a 15-20% variation depending on structures and compounds with adjacent nitrogen atoms connected by a double bond giving nearly zero response. The CLND response for compounds containing adjacent nitrogen atoms that are connected with a single bond is highly structure dependent. Substitutions on the nitrogen atoms or nearby in the mol. can increase the CLND response to approach a value higher than the predicted value 0.5 (maximal value 0.82/nitrogen atom). Without substitution, much lower values than predicted (minimal value 0.0-0.08/nitrogen atom) were obtained. Therefore, the prediction of response of 0.5/nitrogen atom for compounds with adjacent nitrogen atoms connected by a single bond should be abandoned. Compounds with similar structures should be used to generate calibration curves for quantification of this class of compounds

Analytical Chemistry published new progress about Chemiluminescence. 217073-76-2 belongs to class pyrazoles-derivatives, name is 1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid, and the molecular formula is C11H9FN2O2, Safety of 1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid.

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

Ucuncu, Muhammed published the artcileA rare γ-pyranopyrazole skeleton: design, one-pot synthesis and computational study, Quality Control of 27412-71-1, the main research area is propiolic acid pyrazolone intramol cyclization; pyranopyrazole preparation chemoselective fluorescence reaction kinetics mechanism DFT.

Drawing upon a consecutive amide coupling and intramol. cyclization pathway, a one-pot, straightforward synthetic route was developed for a range of pyrazole fused γ-pyrone derivatives The reaction mechanism proposed for the chemoselective formation of γ-pyranopyrazole was furthermore fully supported by exptl. and computational studies.

Organic & Biomolecular Chemistry published new progress about Activation energy. 27412-71-1 belongs to class pyrazoles-derivatives, name is 5-Phenyl-1H-pyrazol-3(2H)-one, and the molecular formula is C9H8N2O, Quality Control of 27412-71-1.

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

La Rosa, Salvatore published the artcileFused 3-Hydroxy-3-trifluoromethylpyrazoles Inhibit Mutant Huntingtin Toxicity, Quality Control of 637336-53-9, the main research area is hydroxytrifluoromethylpyrazole preparation SAR Huntingtons disease; 3-hydroxy-3-trifluoromethylpyrazoles; ADME; Huntington’s disease; R6/2 mouse model; mutant Htt toxicity; phenotypic screening.

Here, we describe the selection and optimization of a chem. series active in both a full-length and a fragment-based Huntington’s disease (HD) assay. Twenty-four thousand small mols. were screened in a phenotypic HD assay, identifying a series of compounds bearing a 3-hydroxy-3-trifluoromethylpyrazole moiety as able to revert the toxicity induced by full-length mutant Htt by up to 50%. A chem. exploration around the series led to the identification of compound (I), which demonstrated to be active in a Htt171-82Q rat primary striatal neuron assay and a PC12-Exon-1 based assay. This compound was selected for testing in R6/2 mice, in which it was well-tolerated and showed a pos. effect on body weight and a pos. trend in preventing ventricular volume enlargement. These studies provide strong rationale for further testing the potential benefits of 3-hydroxy-3-trifluoromethylpyrazoles in treating HD.

ACS Medicinal Chemistry Letters published new progress about Huntington disease. 637336-53-9 belongs to class pyrazoles-derivatives, name is Methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate, and the molecular formula is C6H9N3O2, Quality Control of 637336-53-9.

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

Chung, John Y. L. published the artcileEvolution of a Manufacturing Route to Omarigliptin, A Long-Acting DPP-4 Inhibitor for the Treatment of Type 2 Diabetes, Name: 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole benzenesulfonate, the main research area is omarigliptin diastereoselective enantioselective preparation manufacturing route; stereoselective reductive amination arylaminopyranone mesylpyrrolopyrazole deprotection; ruthenium catalyzed enantioselective hydrogenation cycloisomerization oxidation preparation omarigliptin.

Development of a convergent synthesis of omarigliptin [MK-3102, I (R = H; Ms = MeSO2)] suitable for com. manufacture is described. I (R = H) was prepared by the diastereoselective reductive amination of a nonracemic Boc-protected amino(aryl)pyranone II with mesylated pyrrolopyrazole III•PhSO3H (R1 = H) [generated in situ from its Boc-protected precursor III (R1 = Boc) due to its instability and potential genotoxicity] followed by Boc deprotection. The synthesis of II relies on three Ru-catalyzed reactions: the dynamic kinetic resolution/hydrogenation of a rac-α-aminoketone in the presence of an areneruthenium diamine complex, cycloisomerization of the bis-homopropargylic alc. product to a dihydropyran, and ruthenium-catalyzed oxidation of a pyranol (generated by hydroboration of the dihydropyran). III (R1 = Boc) was prepared regioselectively in 30:1 regioselectivity by mesylation followed by base-promoted isomerization. The Boc deprotection of III (R1 = Boc) and its reductive amination reaction with II were telescoped by using the crystallization of I (R = Boc) to remove byproducts, allowing handling of III•PhSO3H (R1 = H) to be avoided and improving the overall diastereoselectivity and efficiency of the route.

Organic Process Research & Development published new progress about Cycloisomerization. 1280210-80-1 belongs to class pyrazoles-derivatives, name is 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole benzenesulfonate, and the molecular formula is C12H15N3O5S2, Name: 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole benzenesulfonate.

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