6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 252120
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12n(ncc2cc(c(n1)C)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)c1cc2cnn(c2nc1C)C(C)C
• InChI: InChI=1S/C11H13N3O2/c1-6(2)14-10-8(5-12-14)4-9(11(15)16)7(3)13-10/h4-6H,1-3H3,(H,15,16)
• InChIKey: PRHJJQGNCUDYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08239636
• PubChem SID: 164308030
• PubChem CID: 9167414

CALCULATED PROPERTIES

• Acid pKa: 3.6144798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75067896
• LogD (pH = 7.4): -2.2063327
• Log P: 1.1321094
• Molar Refractivity: 70.0999 cm^3
• Polarizability: 22.637499 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%