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

• ChemBase ID: 229046
• Molecular Formular: C16H11BrN2O
• Molecular Mass: 327.17534
• Monoisotopic Mass: 326.00547498
• SMILES: n1n(cc(c1c1cc(Br)ccc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1cccc(c1)Br)c1ccccc1
• InChI: InChI=1S/C16H11BrN2O/c17-14-6-4-5-12(9-14)16-13(11-20)10-19(18-16)15-7-2-1-3-8-15/h1-11H
• InChIKey: IODNBYBZEIGTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02633840
• PubChem SID: 164284956
• PubChem CID: 877275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.573385
• LogD (pH = 7.4): 4.573395
• Log P: 4.573395
• Molar Refractivity: 83.3907 cm^3
• Polarizability: 32.90456 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 5.156

Product Information

• Purity: 95%