1-[(4-chlorophenyl)methyl]-3-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25841
• Molecular Formular: C17H13ClN2O
• Molecular Mass: 296.75092
• Monoisotopic Mass: 296.07164073
• SMILES: c1(c(nn(c1)Cc1ccc(Cl)cc1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClN2O/c18-16-8-6-13(7-9-16)10-20-11-15(12-21)17(19-20)14-4-2-1-3-5-14/h1-9,11-12H,10H2
• InChIKey: FEJGPTYZJNOGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-Chlorobenzyl)-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD02056405
• PubChem SID: 160989148
• PubChem CID: 2757413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4751773
• LogD (pH = 7.4): 4.4752016
• Log P: 4.4752016
• Molar Refractivity: 95.727 cm^3
• Polarizability: 33.211002 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false