N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]prop-2-enamide

• ChemBase ID: 798649
• Molecular Formular: C12H8Cl3N3O2
• Molecular Mass: 332.56982
• Monoisotopic Mass: 330.96820955
• SMILES: C(=O)(C=C)NC1=NN(C(=O)C1)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: C=CC(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C12H8Cl3N3O2/c1-2-10(19)16-9-5-11(20)18(17-9)12-7(14)3-6(13)4-8(12)15/h2-4H,1,5H2,(H,16,17,19)
• InChIKey: UVNWHWBXZBRRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]prop-2-enamide
• IUPAC Traditional name: N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]prop-2-enamide
• Synonyms: n-(4,5-dihydro-5-oxo-1-(2,4,6-trichlorophenyl)-1h-pyrazol-3-yl)-2-propenamide

Database IDs

• CAS Number: 15957-48-9

CALCULATED PROPERTIES

• Acid pKa: 12.43747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9471679
• LogD (pH = 7.4): 2.9471643
• Log P: 2.9471679
• Molar Refractivity: 76.3916 cm^3
• Polarizability: 29.390873 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%