3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 260250
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12n(nc(c1c(C(=O)O)cc(n2)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C15H13N3O2/c1-9-8-12(15(19)20)13-10(2)17-18(14(13)16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)
• InChIKey: GGNIHFFEYHWPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06740530
• PubChem SID: 164316160
• PubChem CID: 7174615

CALCULATED PROPERTIES

• Acid pKa: 3.5211964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17245229
• LogD (pH = 7.4): -1.2222579
• Log P: 2.148055
• Molar Refractivity: 74.9823 cm^3
• Polarizability: 29.209465 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.437

Product Information

• Purity: 95%