1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 123000
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c12c(c(cc(n2)C(C)C)C(=O)O)c(nn1C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C)C(C)C
• InChI: InChI=1S/C12H15N3O2/c1-6(2)9-5-8(12(16)17)10-7(3)14-15(4)11(10)13-9/h5-6H,1-4H3,(H,16,17)
• InChIKey: KRBKBSUHIBFJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-isopropyl-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09040584
• PubChem SID: 162217353
• PubChem CID: 16227901

CALCULATED PROPERTIES

• Acid pKa: 3.528571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24181789
• LogD (pH = 7.4): -1.6366181
• Log P: 1.5843557
• Molar Refractivity: 74.7254 cm^3
• Polarizability: 24.39856 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%