chempirical

1-Phenyl-1H-pyrazole-4-carboxylic acid

C10H8N2O2CAS 1134-50-5188.19 g/mol

Open in Covalent MOL file
OOHNN
Carboxylic acid

Properties

Molecular formula
C10H8N2O2
Molar mass
188.19 g/mol
Exact mass
188.0586 Da
Melting point
96–97 °C
logP
1.57Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
1134-50-5
SMILES
O=C(O)c1cnn(-c2ccccc2)c1
InChIKey
ZROILLPDIUNLSE-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Pyrazole-4-carboxylic acid, 1-phenyl-
  • Pyrazole-4-carboxylic acid, 1-phenyl-
  • 1-Phenylpyrazole-4-carboxylic acid
  • 4-Carboxy-1-phenylpyrazole

Work with 1-Phenyl-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

1-Methyl-1H-pyrazole-4-carboxylic acid5952-92-151 % similar Benzoic acid65-85-050 % similar 5-Methyl-1-phenylpyrazole-4-carboxylic acid91138-00-047 % similar 1-Phenyl-1H-pyrazole-4-carbaldehyde54605-72-046 % similar Ammonium benzoate1863-63-446 % similar 3-(1H-1,2,4-Triazol-1-yl)benzoic acid167626-64-445 % similar 4-(1,2,2-Triphenyl vinyl)benzoic acid197153-87-044 % similar (1,1'-Biphenyl)-4-carboxylic acid92-92-244 % 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 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-2 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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