1-cyclohexyl-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264340
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1C1CCCCC1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2C1CCCCC1)C1CC1
• InChI: InChI=1S/C16H19N3O2/c20-16(21)12-8-14(10-6-7-10)18-15-13(12)9-17-19(15)11-4-2-1-3-5-11/h8-11H,1-7H2,(H,20,21)
• InChIKey: CTSATCKBTPWPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-6-cyclopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-cyclohexyl-6-cyclopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09730347
• PubChem SID: 164320250
• PubChem CID: 16783632

CALCULATED PROPERTIES

• Acid pKa: 3.5222976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96658665
• LogD (pH = 7.4): -0.43112388
• Log P: 2.9377933
• Molar Refractivity: 89.3459 cm^3
• Polarizability: 30.381302 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.592

Product Information

• Purity: 95%