3-Methylpyrazole-4-carboxylic acid - CAS 40704-11-8

Catalog:	BB024630
Product Name:	3-Methylpyrazole-4-carboxylic acid
CAS:	40704-11-8
Synonyms:	5-methyl-1H-pyrazole-4-carboxylic acid

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Computed Properties

IUPAC Name:	5-methyl-1H-pyrazole-4-carboxylic acid
Description:	3-Methylpyrazole-4-carboxylic acid (CAS# 40704-11-8) is a reactant used in the characterization of MOFs with crystal vacancies introduced by removing quarter of metal ions and half of linkers.
Molecular Weight:	126.11
Molecular Formula:	C5H6N2O2
Canonical SMILES:	CC1=C(C=NN1)C(=O)O
InChI:	InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
InChI Key:	HLYYXPDTFLUERX-UHFFFAOYSA-N
Boiling Point:	384.2 ℃ at 760 mmHg
Purity:	95 %
Density:	1.404 g/cm³
Appearance:	Solid
MDL:	MFCD00608153
LogP:	0.41630

Publication Number	Title	Priority Date
EP-3766879-A1	Pesticidal pyrazole derivatives	20190719
WO-2021013561-A1	Pesticidal pyrazole and triazole derivatives	20190719
TW-201940471-A	Myocardial ganglion inhibitor	20180119
US-2019256504-A1	Cardiac sarcomere inhibitors	20180119
WO-2019144041-A1	Dihydrobenzofuran and inden analogs as cardiac sarcomere inhibitors	20180119

PMID	Publication Date	Title	Journal
22156410	20110101	Alteration in the plasma concentration of a DAAO inhibitor, 3-methylpyrazole-5-carboxylic acid, in the ketamine-treated rats and the influence on the pharmacokinetics of plasma D-tryptophan	Proceedings of the Japan Academy. Series B, Physical and biological sciences

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Related Functional Groups

Pyrazoles

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[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[1431964-06-5]
3-[(4-Aminopyrazol-1-yl)methyl]-4-methoxybenzoic acid hydrochloride

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.042927438
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	126.042927438
Rotatable Bond Count:	1
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1