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

C₁₀H₈N₂O₂CAS 16209-00-0188.19 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: 1.57Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.6% of notifiers

Aggregated from 70 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

16209-00-0

SMILES

C1=CN(N=C1)C2=CC=C(C=C2)C(=O)O

InChIKey

XOEKYPIBVOGCDG-UHFFFAOYSA-N

InChI

InChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)

Weigh it out

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

Work with 4-(1H-Pyrazol-1-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

6-(1H-Pyrazol-1-yl)pyridine-3-carboxylic acid253315-22-964 % similar 4-(1H-Pyrrol-1-yl)benzoic acid22106-33-857 % similar 2-(1H-Pyrazol-1-yl)benzoic acid55317-53-856 % similar 1-Phenylpyrazole1126-00-752 % similar 4-(4H-1,2,4-Triazol-4-yl)benzoic acid157069-48-251 % similar Terephthalic acid100-21-050 % similar (4-Pyrazol-1-ylphenyl)methanol143426-49-750 % similar 4-(1H-Pyrazol-1-yl)aniline17635-45-950 % 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 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-(1-Imidazolyl)benzoic Acid17616-04-5

Elsewhere

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