chempirical

5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde

C11H9ClN2OCAS 947-95-5220.66 g/mol

Open in Covalent MOL file
NNClO
AldehydeAryl halide

Properties

Molecular formula
C11H9ClN2O
Molar mass
220.66 g/mol
Exact mass
220.0403 Da
Melting point
146–147 °C
logP
2.65Crippen estimate
Polar surface area
34.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
947-95-5
SMILES
Cc1nn(-c2ccccc2)c(Cl)c1C=O
InChIKey
DKZPJLZXLKAMDO-UHFFFAOYSA-N
InChI
InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3

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Names and synonyms

6 names
  • 1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl-
  • Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl-
  • 5-Chloro-4-formyl-3-methyl-1-phenylpyrazole
  • 1-Phenyl-3-methyl-4-formyl-5-chloropyrazole
  • 5-Chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde
  • 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Work with 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde

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

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxaldehyde22042-79-168 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole1131-17-540 % similar 4-Formylantipyrine950-81-238 % similar 2,6-Dimethylbenzaldehyde1123-56-437 % similar 2-Chloro-6-methylbenzaldehyde1194-64-536 % similar 3,5-Dimethyl-1-phenylpyrazole1131-16-435 % similar 2,6-Dichlorobenzaldehyde83-38-534 % similar 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde83-18-134 % similar

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

Elsewhere

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