3-(1-benzofuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228985
• Molecular Formular: C18H12N2O2
• Molecular Mass: 288.30008
• Monoisotopic Mass: 288.08987763
• SMILES: n1c(c(cn1c1ccccc1)C=O)c1oc2c(c1)cccc2
• Canonical SMILES: O=Cc1cn(nc1c1cc2c(o1)cccc2)c1ccccc1
• InChI: InChI=1S/C18H12N2O2/c21-12-14-11-20(15-7-2-1-3-8-15)19-18(14)17-10-13-6-4-5-9-16(13)22-17/h1-12H
• InChIKey: KUBYWZRBTXLMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02705635
• PubChem SID: 164284895
• PubChem CID: 882348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8837662
• LogD (pH = 7.4): 3.883767
• Log P: 3.883767
• Molar Refractivity: 84.4865 cm^3
• Polarizability: 34.753777 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 5.061

Product Information

• Purity: 95%