1-cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 266398
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)C1CCCC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)cnn2C1CCCC1
• InChI: InChI=1S/C12H13N3O2/c16-12(17)9-5-8-7-14-15(11(8)13-6-9)10-3-1-2-4-10/h5-7,10H,1-4H2,(H,16,17)
• InChIKey: OJOATUNPRXJFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09046556
• PubChem SID: 164322308
• PubChem CID: 16774180

CALCULATED PROPERTIES

• Acid pKa: 3.7922144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12843682
• LogD (pH = 7.4): -1.6842422
• Log P: 1.5820582
• Molar Refractivity: 72.7542 cm^3
• Polarizability: 23.828749 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.09

Product Information

• Purity: 95%