6-(4-hydroxy-3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 224230
• Molecular Formular: C15H13N3O4
• Molecular Mass: 299.28142
• Monoisotopic Mass: 299.09060591
• SMILES: c12c(c(cc(n1)c1cc(c(cc1)O)OC)C(=O)O)c(n[nH]2)C
• Canonical SMILES: COc1cc(ccc1O)c1cc(C(=O)O)c2c(n1)[nH]nc2C
• InChI: InChI=1S/C15H13N3O4/c1-7-13-9(15(20)21)6-10(16-14(13)18-17-7)8-3-4-11(19)12(5-8)22-2/h3-6,19H,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: PYWHUGSNONZGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 164280140
• PubChem CID: 51052215

CALCULATED PROPERTIES

• Acid pKa: 3.5240867
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.17542242
• LogD (pH = 7.4): -1.5685313
• Log P: 1.649145
• Molar Refractivity: 78.9248 cm^3
• Polarizability: 31.25486 Å^3
• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds