3-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-1-(4-chlorophenyl)urea

• ChemBase ID: 81289
• Molecular Formular: C12H13Cl2N5O3S
• Molecular Mass: 378.23432
• Monoisotopic Mass: 377.01161566
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NNC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)NNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H13Cl2N5O3S/c1-7-10(11(14)19(2)17-7)23(21,22)18-16-12(20)15-9-5-3-8(13)4-6-9/h3-6,18H,1-2H3,(H2,15,16,20)
• InChIKey: AJWPEHSXWHANGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1,3-dimethyl-1H-pyrazole-4-sulfonamido)-1-(4-chlorophenyl)urea
• IUPAC Traditional name: 3-(5-chloro-1,3-dimethylpyrazole-4-sulfonamido)-1-(4-chlorophenyl)urea
• Synonyms: N1-(4-chlorophenyl)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]hydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00121037
• PubChem SID: 162068408
• PubChem CID: 2777160

CALCULATED PROPERTIES

• Acid pKa: 3.2140858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.285925
• LogD (pH = 7.4): 2.287889
• Log P: 1.3798565
• Molar Refractivity: 99.3192 cm^3
• Polarizability: 33.769695 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true