3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 229029
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1c(c(cn1c1ccccc1)C=O)c1oc(cc1)C
• Canonical SMILES: O=Cc1cn(nc1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C15H12N2O2/c1-11-7-8-14(19-11)15-12(10-18)9-17(16-15)13-5-3-2-4-6-13/h2-10H,1H3
• InChIKey: SSPIACVNXSPAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(5-Methyl-furan-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde; 3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 210825-08-4
• MDL Number: MFCD01828983
• PubChem SID: 164284939
• PubChem CID: 818637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0644495
• LogD (pH = 7.4): 3.0644503
• Log P: 3.0644503
• Molar Refractivity: 73.3085 cm^3
• Polarizability: 28.91929 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 4.176

Product Information

• Purity: 95%