3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228980
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1n(cc(c1c1ccc(cc1)OC)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-12H,1H3
• InChIKey: KGEVSOCXYXEMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde; 3-(4-Methoxy-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 36640-42-3
• MDL Number: MFCD01131646
• PubChem SID: 164284890
• PubChem CID: 792340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6469584
• LogD (pH = 7.4): 3.646971
• Log P: 3.646971
• Molar Refractivity: 82.2311 cm^3
• Polarizability: 32.821945 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.214

Product Information

• Purity: 95%