6-cyclopropyl-1-(thiophen-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264461
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1Cc1cscc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1cscc1)C1CC1
• InChI: InChI=1S/C15H13N3O2S/c19-15(20)11-5-13(10-1-2-10)17-14-12(11)6-16-18(14)7-9-3-4-21-8-9/h3-6,8,10H,1-2,7H2,(H,19,20)
• InChIKey: XSATUYCOIJVBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1-(thiophen-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-1-(thiophen-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09740592
• PubChem SID: 164320371
• PubChem CID: 16793768

CALCULATED PROPERTIES

• Acid pKa: 3.5222251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67219156
• LogD (pH = 7.4): -0.7254922
• Log P: 2.6434379
• Molar Refractivity: 90.0501 cm^3
• Polarizability: 30.16658 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%