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

• ChemBase ID: 124485
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c12c(c(C(=O)O)cc(n2)C)cnn1C1CCCC1
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C13H15N3O2/c1-8-6-10(13(17)18)11-7-14-16(12(11)15-8)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,17,18)
• InChIKey: GARVQEXMFKOXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805332
• PubChem SID: 162218838
• PubChem CID: 16790667

CALCULATED PROPERTIES

• Acid pKa: 3.523849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25632298
• LogD (pH = 7.4): -1.6550207
• Log P: 1.7134284
• Molar Refractivity: 77.3457 cm^3
• Polarizability: 25.592875 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%