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

• ChemBase ID: 81288
• Molecular Formular: C12H14ClN5O3S
• Molecular Mass: 343.78926
• Monoisotopic Mass: 343.05058801
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)NNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H14ClN5O3S/c1-8-10(11(13)18(2)16-8)22(20,21)17-15-12(19)14-9-6-4-3-5-7-9/h3-7,17H,1-2H3,(H2,14,15,19)
• InChIKey: SGWKZHSNPHIFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00121036
• PubChem SID: 162068407
• PubChem CID: 2777159

CALCULATED PROPERTIES

• Acid pKa: 3.2140858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6818802
• LogD (pH = 7.4): 1.6838443
• Log P: 0.77581173
• Molar Refractivity: 94.5144 cm^3
• Polarizability: 31.819206 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true