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

• ChemBase ID: 224122
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c12c(c(cc(n1)c1cc(OC)ccc1)C(=O)O)c(n[nH]2)C
• Canonical SMILES: COc1cccc(c1)c1cc(C(=O)O)c2c(n1)[nH]nc2C
• InChI: InChI=1S/C15H13N3O3/c1-8-13-11(15(19)20)7-12(16-14(13)18-17-8)9-4-3-5-10(6-9)21-2/h3-7H,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: WQTUQMZPFMRWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280032
• PubChem CID: 51052109

CALCULATED PROPERTIES

• Acid pKa: 3.5239387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12811446
• LogD (pH = 7.4): -1.261963
• Log P: 1.9529191
• Molar Refractivity: 76.9439 cm^3
• Polarizability: 30.643673 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds