chempirical

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

C11H5ClF3N3O3CAS 175137-36-7319.62 g/mol

Open in Covalent MOL file
NNOClFFFN+OO−
Acyl halideAlkyl halideNitro

Properties

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

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

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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-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-14-167 % similar Ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate175137-35-665 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-80-648 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-745 % similar Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate112055-36-444 % similar 2-Chloro-5-nitrobenzoyl chloride25784-91-243 % similar 2-Chloro-4-nitrobenzoyl chloride7073-36-143 % similar

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

Elsewhere

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