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

• ChemBase ID: 249997
• Molecular Formular: C19H14N2O2
• Molecular Mass: 302.32666
• Monoisotopic Mass: 302.1055277
• SMILES: c1(c2oc3c(c2)cccc3)c(cn(n1)Cc1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C19H14N2O2/c22-13-16-12-21(11-14-6-2-1-3-7-14)20-19(16)18-10-15-8-4-5-9-17(15)23-18/h1-10,12-13H,11H2
• InChIKey: HBRRKHIEUQLAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-1-benzylpyrazole-4-carbaldehyde
• Synonyms: 3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD07329914
• PubChem SID: 164305907
• PubChem CID: 4962851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9502802
• LogD (pH = 7.4): 3.9502816
• Log P: 3.9502816
• Molar Refractivity: 99.6408 cm^3
• Polarizability: 35.805058 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 4.889

Product Information

• Purity: 95%