3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 123118
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: n1(nc(c(c1C)C(=O)O)C)C1(CS(=O)(=O)CC1)C
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)C1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C11H16N2O4S/c1-7-9(10(14)15)8(2)13(12-7)11(3)4-5-18(16,17)6-11/h4-6H2,1-3H3,(H,14,15)
• InChIKey: SJHZJXGWFJFXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carboxylic acid
• Synonyms: 3,5-dimethyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162217471
• PubChem CID: 42648476

CALCULATED PROPERTIES

• Acid pKa: 1.9594688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9883113
• LogD (pH = 7.4): -4.0209074
• Log P: -1.0621848
• Molar Refractivity: 77.148 cm^3
• Polarizability: 25.785213 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true