chempirical

3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

C6H6F2N2O2CAS 176969-34-9176.12 g/mol

Open in Covalent MOL file
NOHOFFN
Alkyl halideCarboxylic acid

Properties

Molecular formula
C6H6F2N2O2
Molar mass
176.12 g/mol
Exact mass
176.0397 Da
logP
1.06Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
176969-34-9
SMILES
Cn1cc(C(=O)O)c(C(F)F)n1
InChIKey
RLOHOBNEYHBZID-UHFFFAOYSA-N
InChI
InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)

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Names and synonyms

7 names
  • 1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-
  • 3-Difluoromethyl-1-methyl-1H-pyrazole-4-carboxylic acid
  • 3-Difluoromethyl-1-methylpyrazole-4-carboxylic acid
  • 3-Difluoromethyl-1-methyl-1H-pyrazol-4-carboxylic acid
  • 1-Methyl-3-(difluoromethyl)pyrazole-4-carboxylic acid
  • 3-(Difluoromethyl)-1-methyl-7H-pyrazole-4-carboxylic acid
  • 1-Methyl-3-(difluoromethyl)-1H-pyrazole-4-carboxylic acid

Work with 3-(Difluoromethyl)-1-methyl-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-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-157 % similar 1-Methyl-3-(difluoromethyl)pyrazole-4-carboxylic acid ethyl ester141573-95-756 % similar Fluxapyroxad907204-31-342 % similar 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-037 % similar 2-Methylnicotinic acid3222-56-835 % similar 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-234 % similar 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester111493-74-433 % similar 1,4,5,8-Naphthalenetetracarboxylic acid128-97-233 % similar

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

Elsewhere

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