Day: November 16, 2022

Refn, Susanne published the artcileInfrared spectra of substituted pyrazolones and some reflections on the hydrogen bonding OH. . .N, Name: 5-Phenyl-1H-pyrazol-3(2H)-one, the main research area is .

Disks of KBr were used to obtain spectra for 26 crystalline 5-pyrazolones, with simple alkyl or phenyl substitution in the pyrazolone ring. The region of interest was that of O-H, N-H, and double-bond stretching frequencies. The compounds with an aromatic character show a tautomeric equilibrium between a hydroxypyrazole structure and the zwitterion of the corresponding amide form. The mols. are associated through strong intermol. H bonds. Tautomeric equilibrium constants were estimated by using the spectral data and the known basic ionization constants

Spectrochimica Acta published new progress about Hydrogen bond. 27412-71-1 belongs to class pyrazoles-derivatives, name is 5-Phenyl-1H-pyrazol-3(2H)-one, and the molecular formula is C9H8N2O, Name: 5-Phenyl-1H-pyrazol-3(2H)-one.

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

Enchev, V. published the artcileTautomersim of nitrogen-unsubstituted pyrazolones (hydroxypyrazoles): MNDO and MNDO + CI study of carbon-substituted tautomers, Application In Synthesis of 27412-71-1, the main research area is pyrazolone hydroxypyrazole tautomerism MO quantum chem; heat formation hydroxypyrazole pyrazolone tautomer; dipole moment hydroxypyrazole pyrazolone tautomer; polarizability hydroxypyrazole pyrazolone tautomer; ionization potential hydroxypyrazole pyrazolone tautomer; substituent effect hydroxypyrazole pyrazolone tautomer.

The heats of formation, dipole moments, polarizabilities and ionization potentials of 96 compounds, eight theor. possible tautomeric forms of N-unsubstituted pyrazolones (hydroxypyrazoles) and 11 of their C-substituted derivatives, are calculated by means of the MNDO method, with and without CI. The MNDO + CI results for the relative stabilities are in agreement with the available exptl. data. They present that in all cases the most stable in the vapor phase are hydroxypyrazole forms, excepting 3- and 4-Ph substituted compounds, among which the most stable are the 2-pyrazolin-5-one and 1-pyrazolin-3-one forms, resp. The influence of the substituents on the quantities characterizing the electronic structure is discussed.

Journal of Molecular Structure: THEOCHEM published new progress about Dipole moment. 27412-71-1 belongs to class pyrazoles-derivatives, name is 5-Phenyl-1H-pyrazol-3(2H)-one, and the molecular formula is C9H8N2O, Application In Synthesis of 27412-71-1.

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

Lesniak, Robert K. published the artcileDiscovery of 1H-Pyrazole Biaryl Sulfonamides as Novel G2019S-LRRK2 Kinase Inhibitors, Recommanded Product: 4-(4-Bromo-1H-pyrazol-3-yl)pyridine, the main research area is pyrazole biaryl sulfonamides preparation G2019S LRRK2 kinase inhibitor.

G2019S (GS) is the most prevalent mutation in the leucine rich repeat protein kinase 2 gene (LRRK2), a genetic predisposition that is common for Parkinson’s disease, as well as for some forms of cancer, and is a shared risk allele for Crohn’s disease. GS-LRRK2 has a hyperactive kinase, and although numerous drug discovery programs have targeted LRRK2 kinase, few have reached clin. development. We report the discovery and preliminary development of an entirely novel structural class of potent and selective GS-LRRK2 kinase inhibitors: biaryl-1H-pyrazoles.

ACS Medicinal Chemistry Letters published new progress about Crohn disease. 166196-54-9 belongs to class pyrazoles-derivatives, name is 4-(4-Bromo-1H-pyrazol-3-yl)pyridine, and the molecular formula is C8H6BrN3, Recommanded Product: 4-(4-Bromo-1H-pyrazol-3-yl)pyridine.

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

Williamson, Alice E. published the artcileOpen Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles, Quality Control of 217073-76-2, the main research area is arylpyrrole antimalarial malaria.

The development of new antimalarial compounds remains a pivotal part of the strategy for malaria elimination. Recent large-scale phenotypic screens have provided a wealth of potential starting points for hit-to-lead campaigns. One such public set is explored, employing an open source research mechanism in which all data and ideas were shared in real time, anyone was able to participate and patents were not sought. One chem. subseries was found to exhibit oral activity but contained a labile ester that could not be replaced without loss of activity, and the original hit exhibited remarkable sensitivity to minor structural change. A second subseries displayed high potency, including activity within gametocyte and liver stage assays, but at the cost of low solubility As an open source research project, unexplored avenues are clearly identified and may be explored further by the community; new findings may be cumulatively added to the present work.

ACS Central Science published new progress about Antimalarials. 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, Quality Control of 217073-76-2.

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

Katane, Masumi published the artcileIdentification of Novel d-Amino Acid Oxidase Inhibitors by in Silico Screening and Their Functional Characterization in Vitro, Quality Control of 27412-71-1, the main research area is Amino acid oxidase inhibitor screening.

D-Amino acid oxidase (DAO) is a degradative enzyme that is stereospecific for d-amino acids, including d-serine and d-alanine, which are potential coagonists of the N-methyl-d-aspartate (NMDA) receptor. Dysfunction of NMDA receptor-mediated neurotransmission has been implicated in the onset of various mental disorders such as schizophrenia. Hence, a DAO inhibitor that augments the brain levels of d-serine and/or d-alanine and thereby activates NMDA receptor function is expected to be an antipsychotic drug, for instance, in the treatment of schizophrenia. In the search for potent DAO inhibitor(s), a large number of compounds were screened in silico, and several compounds were estimated as candidates. These compounds were then characterized and evaluated as novel DAO inhibitors in vitro. The results reported in this study indicate that some of these compounds are possible lead compounds for the development of a clin. useful DAO inhibitor and have the potential to serve as active site probes to elucidate the structure-function relationships of DAO.

Journal of Medicinal Chemistry published new progress about Antipsychotics. 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

Al-Mutairi, Aamal A. published the artcileMicrowave versus ultrasound assisted synthesis of some new heterocycles based on pyrazolone moiety, Synthetic Route of 27412-71-1, the main research area is pyrazolone derivative preparation microwave ultrasound comparison.

Different pyrazolone derivatives were prepared by microwave irradiation and ultrasound assisted methods besides the traditional ones. They were used for synthesis of some derivatives of spiropiperidine-4,4′-pyrano[2,3-c]pyrazole, dihydropyrano[2,3-c]pyrazole, pyrazole-4-carbothioamide, 4-(2-oxo-1,2-diphenylethylidene)-1H-pyrazol-5(4H)-one, azopyrazole, arylmethylenebis-1H-pyrazol-5-ol and arylidene-1H-pyrazol-5(4H)-one via reactions with different reagents applying the ultrasound method in some cases.

Journal of Saudi Chemical Society published new progress about Green chemistry. 27412-71-1 belongs to class pyrazoles-derivatives, name is 5-Phenyl-1H-pyrazol-3(2H)-one, and the molecular formula is C9H8N2O, Synthetic Route of 27412-71-1.

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

Umetani, Shigeo published the artcileThe solvent extraction of divalent metals with 1-phenyl-3-methyl-4-trifluoroacetylpyrazol-5-one and TOPO as the group separation and concentration methods of trace metals, Recommanded Product: 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one, the main research area is divalent metal separation water analysis.

The synergistic extraction of divalent metals with 1-phenyl-3-methyl-4-(trifluoroacetyl)pyrazol-5-one (I) [1691-93-6] and trioctylphosphine oxide (II) [78-50-2] was studied for cyclohexane solutions containing 0.02-0.05M I and 0.01M II. Extraction >98% was obtained for Cu, Mn, Zn, Co, Pb, Cd, Fe, and Ni as divalent ions in aqueous solutions buffered to pH 1.5-2.8. The VO2+ extraction was incomplete. At pH 2.4-4 a quant. extraction was obtained for Ca, Mg, Sr, and Ba. The method is suitable for group separation and concentration of trace metals from natural waters, especially for emission spectroscopy.

Bulletin of the Institute for Chemical Research, Kyoto University published new progress about Divalent metals. 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, Recommanded Product: 5-Methyl-2-phenyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3(2H)-one.

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

Li, Minglei published the artcileN-Benzylpiperidinol derivatives as novel USP7 inhibitors: structure-activity relationships and X-ray crystallographic studies, Formula: C6H9N3O2, the main research area is piperidinol pyrazolopyrimidinone preparation SAR USP7 inhibitor human; Crystallographic study; Deubiquitinase; Piperidine; Structure-activity relationship; USP7.

Piperidinol derivatives I (R1 = 4-FC6H4; R2 = PhCH2, 2-pyridyl, 2-thiazolyl, etc.) and II (R3 = Br, 4-H2NCH2C6H4, 4-AcNHCH2C6H4CH2, 4-BocNHCH2C6H4; R4 = 2-Cl-4-MeO2CC6H3CH2) were designed, synthesized and biol. evaluated, and the compound II [R3 = 4-H2NCH2C6H4; R4 = 2-Cl-4-MeO2CC6H3CH2; (III)] was identified as a highly selective and potent USP7 inhibitor (IC50 = 40.8 nM, KD = 78.3 nM). X-Ray crystallog. studies revealed that the compound III bound to USP7 with a new pose that was very different than the previously reported inhibitors. The results of cellular assays showed that the compound III had strong antitumor activity against LNCaP (IC50 = 29.6 nM) and RS4; 11 (IC50 = 41.6 nM) cells, probably through inducing cell death and restricting G0/G1 and S phases. Moreover, III dose-dependently reduced the protein levels of MDM2 and DNMT1 and increased the protein levels of p53 and p21.

European Journal of Medicinal Chemistry published new progress about Antitumor agents. 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, Formula: C6H9N3O2.

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

Hansen, Joshua D. published the artcilePotent and selective pyrazole-based inhibitors of B-Raf kinase, Recommanded Product: 4-(4-Bromo-1H-pyrazol-3-yl)pyridine, the main research area is pyrazole derivative inhibitor B Raf kinase antitumor.

Herein we describe a novel pyrazole-based class of ATP competitive B-Raf inhibitors. These inhibitors exhibit both excellent cellular potency and striking B-Raf selectivity. A subset of these inhibitors has demonstrated the ability to inhibit downstream ERK phosphorylation in LOX tumors from mouse xenograft studies.

Bioorganic & Medicinal Chemistry Letters published new progress about Antitumor agents. 166196-54-9 belongs to class pyrazoles-derivatives, name is 4-(4-Bromo-1H-pyrazol-3-yl)pyridine, and the molecular formula is C8H6BrN3, Recommanded Product: 4-(4-Bromo-1H-pyrazol-3-yl)pyridine.

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

Gummadi, Venkateshwar Rao published the artcileDiscovery of 7-azaindole based anaplastic lymphoma kinase (ALK) inhibitors: Wild type and mutant (L1196M) active compounds with unique binding mode, Product Details of C16H20BFN2O2, the main research area is azaindole derivative ALK inhibitor preparation antiproliferative cancer; 7-Azaindole; AODVBYYJEPEEKR-UHFFFAOYSA-N; ATZJNUYRMAFPBF-UHFFFAOYSA-N; Anaplastic large cell lymphoma (ALCL); Anaplastic lymphoma kinase (ALK); Cancer; FADONZKXBUVWLH-UHFFFAOYSA-N; FPQUAATUWBOAGG-UHFFFAOYSA-N; HCWGKZMWRCORGX-UHFFFAOYSA-N; ISOJIFQFHFOCFC-UHFFFAOYSA-N; JJYRLIVLBDHFEU-UHFFFAOYSA-N; KNRKBZCJMLVHPB-UHFFFAOYSA-N; Karpas299; LKQKEJPUPWXICV-UHFFFAOYSA-N; LRWNZUVVRSBHQU-UHFFFAOYSA-N; MGARIFYNPCFMQT-UHFFFAOYSA-N; NAKSXXPCEJGLLQ-UHFFFAOYSA-N; PGSYBTKGCJXUAV-UHFFFAOYSA-N; SDWMCZUOCJDBOJ-UHFFFAOYSA-N; WIWKHKMJZYIJLG-UHFFFAOYSA-N; WXMICXPDNXUCTC-UHFFFAOYSA-N; XUQBNEPFDRSOCA-UHFFFAOYSA-N; ZHUGMFFQPPOJNL-UHFFFAOYSA-N.

We have identified a novel 7-azaindole series of anaplastic lymphoma kinase (ALK) inhibitors. Compounds 7b, 7m and 7n demonstrate excellent potencies in biochem. and cellular assays. X-ray crystal structure of one of the compounds (7k) revealed a unique binding mode with the benzyl group occupying the back pocket, explaining its potency towards ALK and selectivity over tested kinases particularly Aurora-A. This binding mode is in contrast to that of known ALK inhibitors such as Crizotinib and NVP-TAE684 which occupy the ribose binding pocket, close to DFG motif.

Bioorganic & Medicinal Chemistry Letters published new progress about Antitumor agents. 1415825-05-6 belongs to class pyrazoles-derivatives, name is 1-(2-Fluorobenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, and the molecular formula is C16H20BFN2O2, Product Details of C16H20BFN2O2.

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