5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C₆H₄ClF₃N₂O₂CAS 128455-63-0228.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₆H₄ClF₃N₂O₂
Molar mass: 228.56 g/mol
Exact mass: 227.9913 Da
Melting point: 198–201 °C
logP: 1.79Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Identifiers

CAS number

128455-63-0

SMILES

Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl

InChIKey

IKGVBNQPAJOSFP-UHFFFAOYSA-N

InChI

InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)

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

Names and synonyms

4 names

1H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)-
1-Methyl-3-trifluoromethyl-5-chloropyrazole-4-carboxylic acid
5-Chloro-1-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid
3-(Trifluoromethyl)-5-chloro-1-methyl-1H-pyrazole-4-carboxylic acid

Work with 5-Chloro-1-methyl-3-(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

5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde128455-62-951 % similar 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-147 % similar 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-043 % similar 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid1125-29-741 % similar 2,6-Bis(trifluoromethyl)benzoic acid24821-22-540 % similar 2-Methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid117724-63-738 % similar 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid127892-62-037 % similar 2-(Trifluoromethyl)nicotinic acid131747-43-836 % similar

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

Elsewhere

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