2,6-dichloro-N-[3-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-yl]pyridine-4-carboxamide

• ChemBase ID: 96639
• Molecular Formular: C21H12Cl3FN4O
• Molecular Mass: 461.7035832
• Monoisotopic Mass: 460.00607228
• SMILES: n1(c2ccc(cc2)F)c(cc(n1)c1ccc(cc1)Cl)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1NC(=O)c1cc(Cl)nc(c1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H12Cl3FN4O/c22-14-3-1-12(2-4-14)17-11-20(29(28-17)16-7-5-15(25)6-8-16)27-21(30)13-9-18(23)26-19(24)10-13/h1-11H,(H,27,30)
• InChIKey: VCFDSIGIYXGVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-[3-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-[5-(4-chlorophenyl)-2-(4-fluorophenyl)pyrazol-3-yl]pyridine-4-carboxamide
• Synonyms: 2,6-Dichloro-N-[3-(4-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-yl]isonicotinamide

Database IDs

• MDL Number: MFCD02090347
• PubChem SID: 162083288
• PubChem CID: 2781844

CALCULATED PROPERTIES

• Acid pKa: 10.670712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4508004
• LogD (pH = 7.4): 6.450612
• Log P: 6.450834
• Molar Refractivity: 118.5672 cm^3
• Polarizability: 45.4846 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 225-228°C

Safety Information

• Storage Warning: Harmful