1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C₁₁H₆ClF₃N₂O₂CAS 98534-80-6290.63 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₆ClF₃N₂O₂
Molar mass: 290.63 g/mol
Exact mass: 290.0070 Da
Melting point: 136–138 °C
logP: 3.24Crippen 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 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

98534-80-6

SMILES

O=C(O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F

InChIKey

HSZJMDBOSZVDOK-UHFFFAOYSA-N

InChI

InChI=1S/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)

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-(4-chlorophenyl)-5-(trifluoromethyl)-
1-(4-Chlorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid
2-(4-Chlorophenyl)-3-(trifluoromethyl)-2H-pyrazole-4-carboxylic acid
2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid

Work with 1-(4-Chlorophenyl)-5-(trifluoromethyl)-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-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-774 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-19-671 % similar 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid142818-03-966 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide175137-34-565 % similar Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate112055-36-462 % similar 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-054 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-14-153 % similar 4-Chloro-2-(trifluoromethyl)benzoic acid142994-09-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-6-methyl-5-nitro-2-(trifluoromethyl)quinoline175203-61-9

Elsewhere

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