3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-(3-methylphenyl)prop-2-enamide

• ChemBase ID: 95744
• Molecular Formular: C15H13ClF3N3O
• Molecular Mass: 343.7314296
• Monoisotopic Mass: 343.06992439
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Nc1cccc(c1)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H13ClF3N3O/c1-9-4-3-5-10(8-9)20-12(23)7-6-11-13(15(17,18)19)21-22(2)14(11)16/h3-8H,1-2H3,(H,20,23)
• InChIKey: RWXMOHOTGKIBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-(3-methylphenyl)prop-2-enamide
• IUPAC Traditional name: 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(3-methylphenyl)prop-2-enamide
• Synonyms: 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-(3-methylphenyl)acrylamide

Database IDs

• MDL Number: MFCD01312360
• PubChem SID: 162082393
• PubChem CID: 5709197

CALCULATED PROPERTIES

• Acid pKa: 14.590283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0944233
• LogD (pH = 7.4): 4.094424
• Log P: 4.094424
• Molar Refractivity: 95.6894 cm^3
• Polarizability: 29.913328 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true