3-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 234486
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1c(c(cn1c1ccccc1)C=O)c1c(OC)cccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1OC)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-21-16-10-6-5-9-15(16)17-13(12-20)11-19(18-17)14-7-3-2-4-8-14/h2-12H,1H3
• InChIKey: CZKFVEIVPYAJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(2-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06357390
• PubChem SID: 164290396
• PubChem CID: 3766674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6469655
• LogD (pH = 7.4): 3.646971
• Log P: 3.646971
• Molar Refractivity: 82.2311 cm^3
• Polarizability: 32.82972 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%