5-chloro-1,3-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 81258
• Molecular Formular: C9H11ClN4O3S
• Molecular Mass: 290.72664
• Monoisotopic Mass: 290.02403891
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C9H11ClN4O3S/c1-5-4-7(12-17-5)13-18(15,16)8-6(2)11-14(3)9(8)10/h4H,1-3H3,(H,12,13)
• InChIKey: IBSHWSXYWJMNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-sulfonamide
• Synonyms: N4-(5-methylisoxazol-3-yl)-5-chloro-1,3-dimethyl-1H-pyrazole-4-sulphonamide

Database IDs

• MDL Number: MFCD00120993
• PubChem SID: 162068377
• PubChem CID: 2777131

CALCULATED PROPERTIES

• Acid pKa: 6.7504835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47677764
• LogD (pH = 7.4): -0.06094135
• Log P: 0.49776092
• Molar Refractivity: 78.0962 cm^3
• Polarizability: 25.472982 Å^3
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true