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

C₆H₆N₂O₃CAS 1297537-45-1154.12 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₆H₆N₂O₃
Molar mass: 154.12 g/mol
Exact mass: 154.0378 Da
Melting point: 257–269 °C (decomposes)
logP: 0.31Crippen estimate
Polar surface area: 83.0 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1297537-45-1

SMILES

CC(=O)c1cc(C(=O)O)n[nH]1

InChIKey

HFBWRCZRDIVAMQ-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)

Weigh it out

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

Names and synonyms

2 names

1H-Pyrazole-3-carboxylic acid, 5-acetyl-
5-Acetyl-1H-pyrazole-3-carboxylic acid

Work with 3-Acetyl-1H-pyrazole-5-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 acid3112-31-070 % similar 1H-Pyrazole-3,5-dicarboxylic acid monohydrate303180-11-264 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-956 % similar 5-Bromo-1H-pyrazole-3-carboxylic acid1328893-16-851 % similar 5-(Propan-2-yl)-1H-pyrazole-3-carboxylic acid92933-47-651 % similar 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-246 % similar 5-Nitro-3-pyrazolecarboxylic acid198348-89-946 % similar 4-Acetylbenzoic acid586-89-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitro-3-methylpyridine N-oxide1074-98-2 4-Amino-2-nitrophenol119-34-6 2-Amino-5-nitrophenol121-88-0 6-Methyl-2-nitropyridin-3-ol15128-90-2 2-Methoxy-3-nitropyridine20265-35-4 3-Methoxy-2-nitropyridine20265-37-6 2-Hydroxy-4-methyl-3-nitropyridine21901-18-8 3-Methyl-5-nitro-2(1H)-pyridinone21901-34-8

Elsewhere

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