2-chloro-N'-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}benzene-1-sulfonohydrazide

• ChemBase ID: 95753
• Molecular Formular: C12H9Cl2F3N4O2S
• Molecular Mass: 401.1916696
• Monoisotopic Mass: 399.97753657
• SMILES: n1c(c(c(n1C)Cl)/C=N/NS(=O)(=O)c1c(cccc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1n(C)nc(c1/C=N/NS(=O)(=O)c1ccccc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H9Cl2F3N4O2S/c1-21-11(14)7(10(19-21)12(15,16)17)6-18-20-24(22,23)9-5-3-2-4-8(9)13/h2-6,20H,1H3
• InChIKey: GONHXHUOBPRCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}benzene-1-sulfonohydrazide
• IUPAC Traditional name: 2-chloro-N'-{[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene}benzenesulfonohydrazide
• Synonyms: N'1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-4-pyrazolyl]methylene}-2-chloro-1-benzenesulphonohydrazide

Database IDs

• MDL Number: MFCD00816918
• PubChem SID: 162082402
• PubChem CID: 9582291

CALCULATED PROPERTIES

• Acid pKa: 8.509206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.336186
• LogD (pH = 7.4): 3.5126579
• Log P: 3.333184
• Molar Refractivity: 95.4308 cm^3
• Polarizability: 31.70103 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true