4-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229295
• Molecular Formular: C17H15ClN4O5S
• Molecular Mass: 422.8428
• Monoisotopic Mass: 422.04516828
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C17H15ClN4O5S/c1-11-16(17(23)21(20(11)2)12-6-4-3-5-7-12)19-28(26,27)13-8-9-14(18)15(10-13)22(24)25/h3-10,19H,1-2H3
• InChIKey: SQOCEQAEAFBPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD01136803
• PubChem SID: 164285205
• PubChem CID: 3116502

CALCULATED PROPERTIES

• Acid pKa: 8.839798
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.307231
• LogD (pH = 7.4): 2.2937064
• Log P: 2.307407
• Molar Refractivity: 105.365 cm^3
• Polarizability: 39.68929 Å^3
• Polar Surface Area: 115.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%