chempirical

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C6H5F3N2O2CAS 113100-53-1194.11 g/mol

Open in Covalent MOL file
NOOHFFFN
Alkyl halideCarboxylic acid

Properties

Molecular formula
C6H5F3N2O2
Molar mass
194.11 g/mol
Exact mass
194.0303 Da
Melting point
200–201 °C
logP
1.14Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
113100-53-1
SMILES
Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIKey
FZNKJQNEJGXCJH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)

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Names and synonyms

3 names
  • 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-
  • 1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
  • 3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Work with 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

3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid176969-34-957 % similar 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester111493-74-457 % similar 4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole497832-99-249 % similar 2-(Trifluoromethyl)nicotinic acid131747-43-848 % similar 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid128455-63-047 % similar 2-(Trifluoromethyl)-3-quinolinecarboxylic acid587886-26-843 % similar Penthiopyrad183675-82-342 % similar 2-(Trifluoromethyl)benzoic acid433-97-641 % similar

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

Same formula

1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-0

Elsewhere

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