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

C₆H₅F₃N₂O₂CAS 119083-00-0194.11 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₆H₅F₃N₂O₂
Molar mass: 194.11 g/mol
Exact mass: 194.0303 Da
logP: 1.14Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Identifiers

CAS number

119083-00-0

SMILES

CN1C(=C(C=N1)C(=O)O)C(F)(F)F

InChIKey

VAKOSNKAXYJZRG-UHFFFAOYSA-N

InChI

InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2H,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid

Work with 1-Methyl-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 acid98534-81-758 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-80-654 % similar 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid142818-03-949 % similar 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid128455-63-043 % similar 2-(Trifluoromethyl)benzoic acid433-97-641 % similar 2-(Trifluoromethyl)nicotinic acid131747-43-841 % similar 4-Methyl-2-(trifluoromethyl)benzoic acid120985-64-040 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-540 % similar

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

Same formula

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-1

Elsewhere

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