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

• ChemBase ID: 121655
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: c12c(c(cc(n2)c2sccc2)C(=O)O)cnn1C(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2C(C)C)c1cccs1
• InChI: InChI=1S/C14H13N3O2S/c1-8(2)17-13-10(7-15-17)9(14(18)19)6-11(16-13)12-4-3-5-20-12/h3-8H,1-2H3,(H,18,19)
• InChIKey: YFJWBRWVCCDXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06738165
• PubChem SID: 162216008
• PubChem CID: 4914505

CALCULATED PROPERTIES

• Acid pKa: 3.5117285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8297644
• LogD (pH = 7.4): -0.56113774
• Log P: 2.810963
• Molar Refractivity: 87.1625 cm^3
• Polarizability: 30.477358 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.735

Product Information

• Purity: 95%