1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 31974
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: n1(nc(c(c1C)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H14N2O4S/c1-6-9(10(13)14)7(2)12(11-6)8-3-4-17(15,16)5-8/h8H,3-5H2,1-2H3,(H,13,14)
• InChIKey: AZWKPIJIXFGFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid; 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethylpyrazole-4-carboxylic acid; 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid; 3,5-Dimethyl-1-(1,1-dioxotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxylic acid; 1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09863869
• PubChem SID: 160995281
• PubChem CID: 24220788

CALCULATED PROPERTIES

• Acid pKa: 1.9729513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2685766
• LogD (pH = 7.4): -4.3014274
• Log P: -1.3542693
• Molar Refractivity: 72.5098 cm^3
• Polarizability: 23.96617 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false