3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}-1-(2-chlorophenyl)thiourea

• ChemBase ID: 82738
• Molecular Formular: C16H13Cl2N5OS
• Molecular Mass: 394.27832
• Monoisotopic Mass: 393.02178642
• SMILES: n1c(c2c(c(cnc2n1C)C(=O)NC(=S)Nc1c(cccc1)Cl)Cl)C
• Canonical SMILES: S=C(Nc1ccccc1Cl)NC(=O)c1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C16H13Cl2N5OS/c1-8-12-13(18)9(7-19-14(12)23(2)22-8)15(24)21-16(25)20-11-6-4-3-5-10(11)17/h3-7H,1-2H3,(H2,20,21,24,25)
• InChIKey: SJBZPSDTSLFIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl}-1-(2-chlorophenyl)thiourea
• IUPAC Traditional name: 3-{4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl}-1-(2-chlorophenyl)thiourea
• Synonyms: N-[(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)carbonyl]-N'-(2-chlorophenyl)thiourea

Database IDs

• MDL Number: MFCD01566473
• PubChem SID: 162069857
• PubChem CID: 2779026

CALCULATED PROPERTIES

• Acid pKa: 5.345879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1869354
• LogD (pH = 7.4): 2.3099215
• Log P: 3.54605
• Molar Refractivity: 115.0529 cm^3
• Polarizability: 39.262154 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true