chempirical

3-Methyl-1H-pyrazole-4-carboxylic acid

C5H6N2O2CAS 40704-11-8126.11 g/mol

Open in Covalent MOL file
NHNOOH
Carboxylic acid

Properties

Molecular formula
C5H6N2O2
Molar mass
126.11 g/mol
Exact mass
126.0429 Da
logP
0.42Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
40704-11-8
SMILES
CC1=C(C=NN1)C(=O)O
InChIKey
HLYYXPDTFLUERX-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)

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Names and synonyms

1 names
  • 5-Methyl-1H-pyrazole-4-carboxylic acid

Work with 3-Methyl-1H-pyrazole-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,5-Dimethylpyrrole-3-carboxylic acid57338-76-849 % similar 1H-Indazole-7-carboxylic acid677304-69-747 % similar 1H-Indazole-4-carboxylic acid677306-38-647 % similar 3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-944 % similar 5-Methylisoxazole-4-carboxylic acid42831-50-544 % similar 3,4-Dimethyl-1H-pyrazole-5-carboxylic acid89831-40-344 % similar 2-(3,5-Dimethyl-1H-pyrazol-4-yl)benzoic acid321309-43-744 % similar 2,5-Dimethylterephthalic acid6051-66-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 1H-pyrazole-3-carboxylate15366-34-4 1-Methyl-1H-pyrazole-5-carboxylic acid16034-46-1 Methyl 1H-imidazole-5-carboxylate17325-26-7 1-Methyl-1H-imidazole-2-carboxylic acid20485-43-2 1H-Imidazole-1-acetic acid22884-10-2 1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-0 2-Furancarboxylic acid hydrazide3326-71-4 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-9

Elsewhere

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