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

• ChemBase ID: 224258
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c12c(c(cc(n1)c1cc(O)ccc1)C(=O)O)c(n[nH]2)C
• Canonical SMILES: Oc1cccc(c1)c1cc(C(=O)O)c2c(n1)[nH]nc2C
• InChI: InChI=1S/C14H11N3O3/c1-7-12-10(14(19)20)6-11(15-13(12)17-16-7)8-3-2-4-9(18)5-8/h2-6,18H,1H3,(H,19,20)(H,15,16,17)
• InChIKey: IYQILIJBGWZBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280168
• PubChem CID: 51052244

CALCULATED PROPERTIES

• Acid pKa: 3.52394
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.017811706
• LogD (pH = 7.4): -1.4104625
• Log P: 1.8070227
• Molar Refractivity: 72.4616 cm^3
• Polarizability: 28.730394 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds