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

• ChemBase ID: 244852
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c12c(c(cc(n2)C(C)C)C(=O)O)cnn1C(C)C
• Canonical SMILES: CC(c1cc(C(=O)O)c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C13H17N3O2/c1-7(2)11-5-9(13(17)18)10-6-14-16(8(3)4)12(10)15-11/h5-8H,1-4H3,(H,17,18)
• InChIKey: DMECABOZAOLLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380320
• PubChem SID: 164300762
• PubChem CID: 2466731

CALCULATED PROPERTIES

• Acid pKa: 3.522573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40467036
• LogD (pH = 7.4): -0.9932067
• Log P: 2.3756316
• Molar Refractivity: 79.3013 cm^3
• Polarizability: 26.31383 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%