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

C₅H₆N₂O₂CAS 402-61-9126.11 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₅H₆N₂O₂
Molar mass: 126.11 g/mol
Exact mass: 126.0429 Da
Melting point: 236 °C
logP: 0.42Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled25% of notifiers
H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

402-61-9

SMILES

Cc1cc(C(=O)O)n[nH]1

InChIKey

WSMQKESQZFQMFW-UHFFFAOYSA-N

InChI

InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

1H-Pyrazole-3-carboxylic acid, 5-methyl-
Pyrazole-3-carboxylic acid, 5-methyl-
Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-methyl-
U 19425
5-Methylpyrazole-3-carboxylic acid
3-Methylpyrazole-5-carboxylic acid
5-Carboxy-3-methylpyrazole
5-Methyl-3-carboxypyrazole
3-Carboxy-5-methylpyrazole
AS 057278

Work with 5-Methyl-1H-pyrazole-3-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

Pyrazole-3,5-dicarboxylic acid3112-31-060 % similar 5-Bromo-1H-pyrazole-3-carboxylic acid1328893-16-856 % similar 3-Acetyl-1H-pyrazole-5-carboxylic acid1297537-45-156 % similar 5-(Propan-2-yl)-1H-pyrazole-3-carboxylic acid92933-47-656 % similar 1H-Pyrazole-3,5-dicarboxylic acid monohydrate303180-11-255 % similar 3-Methyl-1H-pyrazole-5-carbohydrazide40535-14-654 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester4027-57-051 % similar 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-250 % 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 2-Methyl-4,6-pyrimidinedione40497-30-1

Elsewhere

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