chempirical

1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester

C8H9F3N2O2CAS 111493-74-4222.17 g/mol

Open in Covalent MOL file
OONNFFF
Alkyl halideEster

Properties

Molecular formula
C8H9F3N2O2
Molar mass
222.17 g/mol
Exact mass
222.0616 Da
logP
1.62Crippen estimate
Polar surface area
44.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
111493-74-4
SMILES
CCOC(=O)c1cn(C)nc1C(F)(F)F
InChIKey
ZZEXDJGNURSJOF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3

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Names and synonyms

6 names
  • 1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-, ethyl ester
  • Ethyl 1-methyl-3-trifluoromethyl-4-pyrazolecarboxylate
  • 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester
  • Ethyl 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylate
  • Ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate
  • Ethyl 3-(trifluoromethyl)-1-methyl-7H-pyrazole-4-carboxylate

Work with 1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid ethyl ester

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-(difluoromethyl)pyrazole-4-carboxylic acid ethyl ester141573-95-762 % similar 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid113100-53-157 % similar Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate149771-09-551 % similar Ethyl o-(trifluoromethyl)benzoate577-62-850 % similar Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate112055-34-246 % similar Ethyl 4-trifluoromethylbenzoate583-02-846 % similar 1-(4-Fluorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester175137-38-945 % similar Ethyl 2-(trifluoromethyl)thiazole-5-carboxylate131748-96-444 % similar

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

Elsewhere

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