1-[3-tert-butyl-5-(methylsulfanyl)-1H-pyrazol-1-yl]-2,3,3-trichloroprop-2-en-1-one

• ChemBase ID: 81306
• Molecular Formular: C11H13Cl3N2OS
• Molecular Mass: 327.65772
• Monoisotopic Mass: 325.98141709
• SMILES: n1(C(=O)C(=C(Cl)Cl)Cl)nc(C(C)(C)C)cc1SC
• Canonical SMILES: CSc1cc(nn1C(=O)C(=C(Cl)Cl)Cl)C(C)(C)C
• InChI: InChI=1S/C11H13Cl3N2OS/c1-11(2,3)6-5-7(18-4)16(15-6)10(17)8(12)9(13)14/h5H,1-4H3
• InChIKey: KHZNOKUIWROCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-tert-butyl-5-(methylsulfanyl)-1H-pyrazol-1-yl]-2,3,3-trichloroprop-2-en-1-one
• IUPAC Traditional name: 1-[3-tert-butyl-5-(methylsulfanyl)pyrazol-1-yl]-2,3,3-trichloroprop-2-en-1-one
• Synonyms: 1-[3-(tert-butyl)-5-(methylthio)-1H-pyrazol-1-yl]-2,3,3-trichloroprop-2-en-1-one

Database IDs

• MDL Number: MFCD00121173
• PubChem SID: 162068425
• PubChem CID: 2777177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.145227
• LogD (pH = 7.4): 4.1452274
• Log P: 4.1452274
• Molar Refractivity: 89.1604 cm^3
• Polarizability: 30.329157 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true