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

• ChemBase ID: 224210
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: c12c(c(cc(n1)c1c(cc(cc1)OC)OC)C(=O)O)c(n[nH]2)C
• Canonical SMILES: COc1cc(OC)ccc1c1cc(C(=O)O)c2c(n1)[nH]nc2C
• InChI: InChI=1S/C16H15N3O4/c1-8-14-11(16(20)21)7-12(17-15(14)19-18-8)10-5-4-9(22-2)6-13(10)23-3/h4-7H,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: NVMVUTMFNNHRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dimethoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(2,4-dimethoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 164280120
• PubChem CID: 51052195

CALCULATED PROPERTIES

• Acid pKa: 3.5223625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.030622328
• LogD (pH = 7.4): -1.4199716
• Log P: 1.7963772
• Molar Refractivity: 83.4071 cm^3
• Polarizability: 33.16702 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds