3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase ID: 96102
• Molecular Formular: C14H10ClF3N2O
• Molecular Mass: 314.6902096
• Monoisotopic Mass: 314.04337529
• SMILES: n1c(c(cn1C)Cl)/C=C/C(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Cn1cc(c(n1)/C=C/C(=O)c1ccc(cc1)C(F)(F)F)Cl
• InChI: InChI=1S/C14H10ClF3N2O/c1-20-8-11(15)12(19-20)6-7-13(21)9-2-4-10(5-3-9)14(16,17)18/h2-8H,1H3
• InChIKey: WMCQXGPKNKDFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chloro-1-methylpyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Synonyms: 3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD02090003
• PubChem SID: 162082751
• PubChem CID: 5709346

CALCULATED PROPERTIES

• Acid pKa: 14.702864
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.033712
• LogD (pH = 7.4): 4.033739
• Log P: 4.0337396
• Molar Refractivity: 86.1118 cm^3
• Polarizability: 26.988869 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true