1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride

C₁₁H₅ClF₃N₃O₃CAS 175137-36-7319.62 g/mol

Open in Covalent MOL file

Acyl halide Alkyl halide Nitro

Properties

Molecular formula: C₁₁H₅ClF₃N₃O₃
Molar mass: 319.62 g/mol
Exact mass: 318.9972 Da
logP: 3.18Crippen estimate
Polar surface area: 78.0 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers

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

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

175137-36-7

SMILES

C1=CC(=CC=C1N2C(=C(C=N2)C(=O)Cl)C(F)(F)F)[N+](=O)[O-]

InChIKey

PDHQPPLHVFKVOQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H5ClF3N3O3/c12-10(19)8-5-16-17(9(8)11(13,14)15)6-1-3-7(4-2-6)18(20)21/h1-5H

Weigh it out

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Work with 1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride

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)-1H-pyrazole-4-carboxylic acid142818-03-973 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-19-667 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-14-167 % similar Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate175137-35-665 % similar 4-Nitrobenzoyl chloride122-04-349 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-80-648 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide175137-34-546 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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