4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzaldehyde

• ChemBase ID: 229009
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: N1=C(CCN1c1ccc(C=O)cc1)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCC(=N1)c1ccccc1
• InChI: InChI=1S/C16H14N2O/c19-12-13-6-8-15(9-7-13)18-11-10-16(17-18)14-4-2-1-3-5-14/h1-9,12H,10-11H2
• InChIKey: BKAAHCDXVXYPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(3-phenyl-4,5-dihydropyrazol-1-yl)benzaldehyde
• Synonyms: 4-(3-Phenyl-4,5-dihydro-pyrazol-1-yl)-benzaldehyde

Database IDs

• CAS Number: 961-88-6
• MDL Number: MFCD00491118
• PubChem SID: 164284919
• PubChem CID: 2852317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2979045
• LogD (pH = 7.4): 3.3429132
• Log P: 3.3435183
• Molar Refractivity: 86.7281 cm^3
• Polarizability: 28.467316 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.687

Product Information

• Purity: 95%