2-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 115908
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: n1(nc(c(c1C)CC(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H16N2O4S/c1-7-10(5-11(14)15)8(2)13(12-7)9-3-4-18(16,17)6-9/h9H,3-6H2,1-2H3,(H,14,15)
• InChIKey: OZPONAOYMGAHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
• Synonyms: [1-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid; 2-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09048732
• PubChem SID: 162100979
• PubChem CID: 16776287

CALCULATED PROPERTIES

• Acid pKa: 3.7901614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6885169
• LogD (pH = 7.4): -4.1708236
• Log P: -1.3176327
• Molar Refractivity: 76.5612 cm^3
• Polarizability: 25.799372 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.467

Product Information

• Purity: 95%