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

• ChemBase ID: 262624
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1(c2oc3c(c2)cccc3)c(cn(n1)C)C=O
• Canonical SMILES: O=Cc1cn(nc1c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C13H10N2O2/c1-15-7-10(8-16)13(14-15)12-6-9-4-2-3-5-11(9)17-12/h2-8H,1H3
• InChIKey: FIJDQZJKNTVBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180161
• PubChem SID: 164318534
• PubChem CID: 43141299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2258067
• LogD (pH = 7.4): 2.2258084
• Log P: 2.2258084
• Molar Refractivity: 75.0282 cm^3
• Polarizability: 26.170395 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.865

Product Information

• Purity: 95%