5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 128677
• Molecular Formular: C22H22Cl3N3O
• Molecular Mass: 450.78858
• Monoisotopic Mass: 449.08284538
• SMILES: CCCCCNC(=O)c1nn(c(c1C)c1ccc(cc1)Cl)c1ccc(Cl)cc1Cl
• Canonical SMILES: CCCCCNC(=O)c1nn(c(c1C)c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)
• InChIKey: JDBOTXIRNSWBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-pentylpyrazole-3-carboxamide
• Synonyms: O-1269

Database IDs

• CAS Number: 336615-64-6
• PubChem SID: 162222983
• PubChem CID: 9868408
• Wikipedia Title: O-1269

CALCULATED PROPERTIES

• Acid pKa: 14.245941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.18048
• LogD (pH = 7.4): 7.1804805
• Log P: 7.1804805
• Molar Refractivity: 120.9667 cm^3
• Polarizability: 47.75637 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false