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

• ChemBase ID: 252499
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: n1c(c(cn1c1ccccc1)C=O)c1oc(cc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(o1)C=O)c1ccccc1
• InChI: InChI=1S/C15H10N2O3/c18-9-11-8-17(12-4-2-1-3-5-12)16-15(11)14-7-6-13(10-19)20-14/h1-10H
• InChIKey: CCOHCERQPKBHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(5-formylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(5-formyl-2-furyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD08444357
• PubChem SID: 164308409
• PubChem CID: 16227251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.497392
• LogD (pH = 7.4): 2.4973924
• Log P: 2.4973924
• Molar Refractivity: 74.6203 cm^3
• Polarizability: 29.03877 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.043

Product Information

• Purity: 95%