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

C₁₁H₆F₃N₃O₄CAS 142818-03-9301.18 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Nitro

Properties

Molecular formula: C₁₁H₆F₃N₃O₄
Molar mass: 301.18 g/mol
Exact mass: 301.0310 Da
logP: 2.50Crippen estimate
Polar surface area: 98.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed90.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

142818-03-9

SMILES

O=C(O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F

InChIKey

FGHNILTUXGDLKS-UHFFFAOYSA-N

InChI

InChI=1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)

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Names and synonyms

1 names

1H-Pyrazole-4-carboxylic acid, 1-(4-nitrophenyl)-5-(trifluoromethyl)-

Work with 1-(4-Nitrophenyl)-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-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride175137-36-773 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-767 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-80-666 % similar Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate175137-35-665 % similar 4-Nitro-2-(trifluoromethyl)benzoic acid320-37-654 % similar 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-049 % similar 4,4'-Dinitrodiphenic acid20246-81-548 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-19-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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