chempirical

1-Methyl-3-(difluoromethyl)pyrazole-4-carboxylic acid ethyl ester

C8H10F2N2O2CAS 141573-95-7204.18 g/mol

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OONNFF
Alkyl halideEster

Properties

Molecular formula
C8H10F2N2O2
Molar mass
204.18 g/mol
Exact mass
204.0710 Da
Melting point
58–59 °C
logP
1.53Crippen estimate
Polar surface area
44.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
141573-95-7
SMILES
CCOC(=O)c1cn(C)nc1C(F)F
InChIKey
MRQQMVMIANXDKC-UHFFFAOYSA-N
InChI
InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3

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Names and synonyms

6 names
  • 1H-Pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-, ethyl ester
  • 3-Difluoromethyl-1-methylpyrazole-4-carboxylic acid ethyl ester
  • Ethyl 3-difluoromethyl-1-methyl-1H-pyrazole-4-carboxylate
  • Ethyl 1-methyl-3-difluoromethyl-1H-pyrazole-4-carboxylate
  • Ethyl 1-methyl-3-(difluoromethyl)pyrazole-4-carboxylate
  • Ethyl 3-(difluoromethyl)-1-methyl-7H-pyrazole-4-carboxylate

Work with 1-Methyl-3-(difluoromethyl)pyrazole-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-trifluoromethylpyrazole-4-carboxylic acid ethyl ester111493-74-462 % similar 3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid176969-34-956 % similar Diethyl phthalate84-66-244 % similar Ethyl 2-methyl-3-pyridinecarboxylate1721-26-242 % similar Ethyl o-fluorobenzoate443-26-541 % similar Diethyl 2,5-dihydroxyterephthalate5870-38-241 % similar Ethyl 2,3,4,5-tetrafluorobenzoate122894-73-940 % similar Ethyl 1-methylimidazole-2-carboxylate30148-21-140 % similar

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

Elsewhere

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