4-(1H-Pyrazol-4-yl)benzoic acid

C₁₀H₈N₂O₂CAS 1017794-47-6188.19 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₈N₂O₂
Molar mass: 188.19 g/mol
Exact mass: 188.0586 Da
logP: 1.77Crippen estimate
Polar surface area: 66.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

1017794-47-6

SMILES

O=C(O)c1ccc(-c2cn[nH]c2)cc1

InChIKey

ZGICHEMKLPXWPZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-12-6-9/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

1 names

Benzoic acid, 4-(1H-pyrazol-4-yl)-

Work with 4-(1H-Pyrazol-4-yl)benzoic 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-4-carboxylic acid37718-11-963 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-462 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-262 % similar 1,4-Di(1H-pyrazol-4-yl)benzene1036248-62-059 % similar [1,1':3',1'':3'',1'''-Quaterphenyl]-4,4'''-dicarboxylic acid,5',5''-bis(4-carboxyphenyl)-1383925-31-256 % similar 4',4'',4''',4''''-(Ethene-1,1,2,2-tetrayl)tetrabiphenyl-4-carboxylic acid1610858-96-256 % similar 1,3,5-Tris(4-carboxyphenyl)benzene50446-44-156 % similar 4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid911818-75-256 % similar

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

Same formula

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 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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