chempirical

5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

C6H4ClF3N2OCAS 128455-62-9212.56 g/mol

Open in Covalent MOL file
NNFFFOCl
AldehydeAlkyl halideAryl halide

Properties

Molecular formula
C6H4ClF3N2O
Molar mass
212.56 g/mol
Exact mass
211.9964 Da
logP
1.90Crippen estimate
Polar surface area
34.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
128455-62-9
SMILES
CN1C(=C(C(=N1)C(F)(F)F)C=O)Cl
InChIKey
PZOZNOVIRZSNHJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3

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Names and synonyms

1 names
  • 5-Chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxaldehyde

Work with 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

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

5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid128455-63-051 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde947-95-533 % similar

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

Elsewhere

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