chempirical

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

C10H8N2O2CAS 1134-49-2188.19 g/mol

Open in Covalent MOL file
OHONHN
Carboxylic acid

Properties

Molecular formula
C10H8N2O2
Molar mass
188.19 g/mol
Exact mass
188.0586 Da
Melting point
262 °C
logP
1.77Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
1134-49-2
SMILES
O=C(O)c1cc(-c2ccccc2)[nH]n1
InChIKey
QBPUOAJBMXXBNU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)

Weigh it out

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

Names and synonyms

9 names
  • 1H-Pyrazole-3-carboxylic acid, 5-phenyl-
  • Pyrazole-3-carboxylic acid, 5-phenyl-
  • Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-phenyl-
  • 5-Phenylpyrazole-3-carboxylic acid
  • 3-Phenyl-5-carboxypyrazole
  • 3-Phenyl-1H-pyrazole-5-carboxylic acid
  • 3-Phenylpyrazole-5-carboxylic acid
  • 3-Phenyl-1H-pyrazol-2-ium-5-carboxylate
  • Pyrazole-5-carboxylic acid, 3-phenyl-

Work with 5-Phenyl-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 acid3112-31-053 % similar 5-Phenylisoxazole-3-carboxylic acid14441-90-851 % similar 5-Bromo-1H-pyrazole-3-carboxylic acid1328893-16-850 % similar 6-Phenylpyridine-2-carboxylic acid39774-28-250 % similar 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-950 % similar 1H-Pyrazole-3,5-dicarboxylic acid monohydrate303180-11-249 % similar 2-Phenyl-4-carboxythiazole7113-10-248 % similar 3-Amino-5-phenylpyrazole827-41-847 % similar

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

Same formula

4-(1H-Pyrazol-4-yl)benzoic acid1017794-47-6 4-(1H-Imidazol-2-yl)benzoic Acid108035-45-6 3-(1H-Imidazol-1-yl)benzoic acid108035-47-8 1-Phenyl-1H-pyrazole-4-carboxylic acid1134-50-5 3-(4-Hydroxyphenyl)-2(1H)-pyrazinone126247-63-0 2-(1H-Imidazol-1-yl)benzoic acid159589-67-0 4-(1H-Pyrazol-1-yl)benzoic acid16209-00-0 4-(1-Imidazolyl)benzoic Acid17616-04-5

Elsewhere

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