6-cyclopropyl-1-(1-cyclopropylethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264290
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12n(ncc1c(cc(n2)C1CC1)C(=O)O)C(C1CC1)C
• Canonical SMILES: CC(n1ncc2c1nc(cc2C(=O)O)C1CC1)C1CC1
• InChI: InChI=1S/C15H17N3O2/c1-8(9-2-3-9)18-14-12(7-16-18)11(15(19)20)6-13(17-14)10-4-5-10/h6-10H,2-5H2,1H3,(H,19,20)
• InChIKey: FUBSOULSLMXLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738364
• PubChem SID: 164320200
• PubChem CID: 16791567

CALCULATED PROPERTIES

• Acid pKa: 3.5222976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36446872
• LogD (pH = 7.4): -1.033242
• Log P: 2.335675
• Molar Refractivity: 84.6925 cm^3
• Polarizability: 28.543694 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.843

Product Information

• Purity: 95%