5-bromo-1-(3-chlorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 237283
• Molecular Formular: C13H9BrClN3
• Molecular Mass: 322.58766
• Monoisotopic Mass: 320.96683698
• SMILES: n1(nc(c2c1ncc(c2)Br)C)c1cc(Cl)ccc1
• Canonical SMILES: Brc1cnc2c(c1)c(C)nn2c1cccc(c1)Cl
• InChI: InChI=1S/C13H9BrClN3/c1-8-12-5-9(14)7-16-13(12)18(17-8)11-4-2-3-10(15)6-11/h2-7H,1H3
• InChIKey: NRFCSKNMYIEGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(3-chlorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 5-bromo-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine
• Synonyms: 5-bromo-1-(3-chlorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine

Database IDs

• MDL Number: MFCD11127771
• PubChem SID: 164293193
• PubChem CID: 28370663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7318406
• LogD (pH = 7.4): 3.7318985
• Log P: 3.7318993
• Molar Refractivity: 75.5622 cm^3
• Polarizability: 29.715887 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 4.322

Product Information

• Purity: 95%