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

• ChemBase ID: 258614
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c12n(nc(c1c(cc(n2)C(C)C)C(=O)O)C)C(C)(C)C
• Canonical SMILES: CC(c1cc(C(=O)O)c2c(n1)n(nc2C)C(C)(C)C)C
• InChI: InChI=1S/C15H21N3O2/c1-8(2)11-7-10(14(19)20)12-9(3)17-18(13(12)16-11)15(4,5)6/h7-8H,1-6H3,(H,19,20)
• InChIKey: CPSDZXOHHDEEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840106
• PubChem SID: 164314524
• PubChem CID: 39870703

CALCULATED PROPERTIES

• Acid pKa: 3.5260456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81188595
• LogD (pH = 7.4): -0.58274734
• Log P: 2.6447048
• Molar Refractivity: 88.531 cm^3
• Polarizability: 29.912048 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.848

Product Information

• Purity: 95%