2-[4-(dimethylsulfamoyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 31928
• Molecular Formular: C9H15N3O4S
• Molecular Mass: 261.2981
• Monoisotopic Mass: 261.07832698
• SMILES: c1(S(=O)(=O)N(C)C)c(n(nc1C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C9H15N3O4S/c1-6-9(17(15,16)11(3)4)7(2)12(10-6)5-8(13)14/h5H2,1-4H3,(H,13,14)
• InChIKey: BEXBBTVJDXWDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylsulfamoyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
• Synonyms: (4-Dimethylsulfamoyl-3,5-dimethyl-pyrazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD09041844
• PubChem SID: 160995235
• PubChem CID: 16768278

CALCULATED PROPERTIES

• Acid pKa: 3.2220297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0307086
• LogD (pH = 7.4): -4.1851053
• Log P: -0.9979154
• Molar Refractivity: 72.7385 cm^3
• Polarizability: 24.010746 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false