6-methyl-1-propyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 122217
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12c(n(nc2)CCC)nc(cc1C(=O)O)C
• Canonical SMILES: CCCn1ncc2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C11H13N3O2/c1-3-4-14-10-9(6-12-14)8(11(15)16)5-7(2)13-10/h5-6H,3-4H2,1-2H3,(H,15,16)
• InChIKey: HPBUPBDPEMUQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-propyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-1-propylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-methyl-1-propyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805327
• PubChem SID: 162216570
• PubChem CID: 16394840

CALCULATED PROPERTIES

• Acid pKa: 3.5240355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7315944
• LogD (pH = 7.4): -2.13036
• Log P: 1.2380568
• Molar Refractivity: 70.2051 cm^3
• Polarizability: 22.641794 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.175

Product Information

• Purity: 95%