chempirical

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxaldehyde

C12H12N2OCAS 22042-79-1200.24 g/mol

Open in Covalent MOL file
NNO
Aldehyde

Properties

Molecular formula
C12H12N2O
Molar mass
200.24 g/mol
Exact mass
200.0950 Da
Melting point
128 °C
logP
2.30Crippen estimate
Polar surface area
34.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
22042-79-1
SMILES
Cc1nn(-c2ccccc2)c(C)c1C=O
InChIKey
VOMRTQQGXWPTJK-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

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Names and synonyms

6 names
  • 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
  • Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
  • 3,5-Dimethyl-1-phenylpyrazole-4-carboxaldehyde
  • 3,5-Dimethyl-1-phenyl-4-formylpyrazole
  • 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde
  • 3,5-Dimethyl-1-phenylpyrazole-4-carbaldehyde

Work with 3,5-Dimethyl-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

5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde947-95-568 % similar 4-Formylantipyrine950-81-245 % similar 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde83-18-142 % similar 3,5-Dimethyl-1-phenylpyrazole1131-16-437 % similar 5-Chloro-3-methyl-1-phenyl-1H-pyrazole1131-17-536 % similar 2,6-Dimethylbenzaldehyde1123-56-435 % similar 5-Amino-3-methyl-1-phenylpyrazole1131-18-635 % similar 2-Methylindole-3-carboxaldehyde5416-80-835 % similar

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

Same formula

4,4'-Oxydianiline101-80-4 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-B]indol-1-one122852-75-9 3,3′-Diaminodiphenyl ether15268-07-2 2-Amino-3-benzyloxypyridine24016-03-3 3,4′-Diaminodiphenyl ether2657-87-6 1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone6123-63-3

Elsewhere

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