1-tert-butyl-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 258471
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c12n(nc(c1c(cc(n2)C1CC1)C(=O)O)C)C(C)(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C(C)(C)C)C1CC1
• InChI: InChI=1S/C15H19N3O2/c1-8-12-10(14(19)20)7-11(9-5-6-9)16-13(12)18(17-8)15(2,3)4/h7,9H,5-6H2,1-4H3,(H,19,20)
• InChIKey: ICILRPWQMYTXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-tert-butyl-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11839859
• PubChem SID: 164314381
• PubChem CID: 39870604

CALCULATED PROPERTIES

• Acid pKa: 3.525734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34793085
• LogD (pH = 7.4): -1.0465466
• Log P: 2.1811473
• Molar Refractivity: 86.7288 cm^3
• Polarizability: 29.187653 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%