3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 284890
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: c12cc(cnc1[nH][nH]c2=O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(=O)[nH][nH]2
• InChI: InChI=1S/C7H5N3O3/c11-6-4-1-3(7(12)13)2-8-5(4)9-10-6/h1-2H,(H,12,13)(H2,8,9,10,11)
• InChIKey: BOOLACNCOOAZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD16665067
• PubChem SID: 180670421
• PubChem CID: 56828272

CALCULATED PROPERTIES

• Acid pKa: 3.8022172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0835912
• LogD (pH = 7.4): -2.6337438
• Log P: 0.6372114
• Molar Refractivity: 44.1718 cm^3
• Polarizability: 15.205927 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.927

Product Information

• Purity: 95%