3-{4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}-1-(2-chlorophenyl)urea

• ChemBase ID: 82486
• Molecular Formular: C15H13Cl2N5O
• Molecular Mass: 350.20262
• Monoisotopic Mass: 349.04971542
• SMILES: n1c(c2c(ncc(c2Cl)NC(=O)Nc2ccccc2Cl)n1C)C
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C15H13Cl2N5O/c1-8-12-13(17)11(7-18-14(12)22(2)21-8)20-15(23)19-10-6-4-3-5-9(10)16/h3-7H,1-2H3,(H2,19,20,23)
• InChIKey: VCEWHIFJBUBCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00123152
• PubChem SID: 162069605
• PubChem CID: 2778638

CALCULATED PROPERTIES

• Acid pKa: 10.418482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0545275
• LogD (pH = 7.4): 3.0542457
• Log P: 3.0546422
• Molar Refractivity: 103.2807 cm^3
• Polarizability: 34.196815 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true