(5-chloro-1-methyl-1H-pyrazol-4-yl)[(3,5-dichlorophenyl)sulfanyl]methanone

• ChemBase ID: 81787
• Molecular Formular: C11H7Cl3N2OS
• Molecular Mass: 321.61008
• Monoisotopic Mass: 319.93446689
• SMILES: n1cc(c(n1C)Cl)C(=O)Sc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)SC(=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C11H7Cl3N2OS/c1-16-10(14)9(5-15-16)11(17)18-8-3-6(12)2-7(13)4-8/h2-5H,1H3
• InChIKey: DNLASJGXUDWSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-methyl-1H-pyrazol-4-yl)[(3,5-dichlorophenyl)sulfanyl]methanone
• IUPAC Traditional name: (5-chloro-1-methylpyrazol-4-yl)[(3,5-dichlorophenyl)sulfanyl]methanone
• Synonyms: S-(3,5-dichlorophenyl) 5-chloro-1-methyl-1H-pyrazole-4-carbothioate

Database IDs

• MDL Number: MFCD02179989
• PubChem SID: 162068906
• PubChem CID: 2777754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0642343
• LogD (pH = 7.4): 4.0642405
• Log P: 4.0642405
• Molar Refractivity: 87.6231 cm^3
• Polarizability: 29.246195 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true