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

• ChemBase ID: 122229
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: c12n(nc(c1c(cc(n2)c1occc1)C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2c1ccccc1)c1ccco1
• InChI: InChI=1S/C18H13N3O3/c1-11-16-13(18(22)23)10-14(15-8-5-9-24-15)19-17(16)21(20-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,22,23)
• InChIKey: ZOUZSYLRQPADOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216582
• PubChem CID: 2998778

CALCULATED PROPERTIES

• Acid pKa: 3.5045648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1195797
• LogD (pH = 7.4): -0.2649807
• Log P: 3.1100073
• Molar Refractivity: 87.5459 cm^3
• Polarizability: 35.28009 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true