1-(furan-2-ylmethyl)-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 253154
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1Cc1occc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccco1)c1ccccc1
• InChI: InChI=1S/C18H13N3O3/c22-18(23)14-9-16(12-5-2-1-3-6-12)20-17-15(14)10-19-21(17)11-13-7-4-8-24-13/h1-10H,11H2,(H,22,23)
• InChIKey: CEGALBYAHSRKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-6-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(2-furylmethyl)-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08729222
• PubChem SID: 164309064
• PubChem CID: 16227658

CALCULATED PROPERTIES

• Acid pKa: 3.514672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0667818
• LogD (pH = 7.4): -0.32605314
• Log P: 3.0451517
• Molar Refractivity: 98.1087 cm^3
• Polarizability: 34.584206 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 3.957

Product Information

• Purity: 95%