2,3,3-trichloro-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dihydro-1H-imidazol-1-yl]prop-2-en-1-one

• ChemBase ID: 81337
• Molecular Formular: C11H11Cl3N4O
• Molecular Mass: 321.59024
• Monoisotopic Mass: 319.99984403
• SMILES: N1(C(=NCC1)n1nc(C)cc1C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Cc1nn(c(c1)C)C1=NCCN1C(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C11H11Cl3N4O/c1-6-5-7(2)18(16-6)11-15-3-4-17(11)10(19)8(12)9(13)14/h5H,3-4H2,1-2H3
• InChIKey: HWAVNQAHPRMCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dihydro-1H-imidazol-1-yl]prop-2-en-1-one
• IUPAC Traditional name: 2,3,3-trichloro-1-[2-(3,5-dimethylpyrazol-1-yl)-4,5-dihydroimidazol-1-yl]prop-2-en-1-one
• Synonyms: 2,3,3-trichloro-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dihydro-1H-imidazol-1-yl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00121218
• PubChem SID: 162068456
• PubChem CID: 2777205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8237891
• LogD (pH = 7.4): 1.8287652
• Log P: 1.8288289
• Molar Refractivity: 97.3345 cm^3
• Polarizability: 28.429243 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true