6-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 224190
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: c12c(c(cc(n1)c1cc3c(OCO3)cc1)C(=O)O)c(n[nH]2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H11N3O4/c1-7-13-9(15(19)20)5-10(16-14(13)18-17-7)8-2-3-11-12(4-8)22-6-21-11/h2-5H,6H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: VESPHHGIZLOCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• PubChem SID: 164280100
• PubChem CID: 51052175

CALCULATED PROPERTIES

• Acid pKa: 3.5240633
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.090924665
• LogD (pH = 7.4): -1.4810404
• Log P: 1.733649
• Molar Refractivity: 76.2476 cm^3
• Polarizability: 30.599894 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds