N-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)phenyl]-2-chloropyridine-3-carboxamide

• ChemBase ID: 82464
• Molecular Formular: C16H12BrClN4O
• Molecular Mass: 391.64968
• Monoisotopic Mass: 389.9883007
• SMILES: n1c(c2cccc(c2)NC(=O)c2c(nccc2)Cl)c(cn1C)Br
• Canonical SMILES: Cn1cc(c(n1)c1cccc(c1)NC(=O)c1cccnc1Cl)Br
• InChI: InChI=1S/C16H12BrClN4O/c1-22-9-13(17)14(21-22)10-4-2-5-11(8-10)20-16(23)12-6-3-7-19-15(12)18/h2-9H,1H3,(H,20,23)
• InChIKey: UZSAHDHCYQMFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)phenyl]-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2-chloropyridine-3-carboxamide
• Synonyms: N3-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)phenyl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00103417
• PubChem SID: 162069583
• PubChem CID: 2778603

CALCULATED PROPERTIES

• Acid pKa: 10.286448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9013286
• LogD (pH = 7.4): 3.9008324
• Log P: 3.9013684
• Molar Refractivity: 106.5911 cm^3
• Polarizability: 36.273663 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true