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

• ChemBase ID: 262623
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1(c2c(c[nH]n2)C=O)oc2c(c1)cccc2
• Canonical SMILES: O=Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H8N2O2/c15-7-9-6-13-14-12(9)11-5-8-3-1-2-4-10(8)16-11/h1-7H,(H,13,14)
• InChIKey: GUUKJWRMPVVNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05181549
• PubChem SID: 164318533
• PubChem CID: 43121470

CALCULATED PROPERTIES

• Acid pKa: 9.799473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1021085
• LogD (pH = 7.4): 2.1004176
• Log P: 2.1021323
• Molar Refractivity: 59.8122 cm^3
• Polarizability: 24.407694 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.3

Product Information

• Purity: 95%