2-chloro-N-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 252409
• Molecular Formular: C10H14ClN3O3S
• Molecular Mass: 291.75446
• Monoisotopic Mass: 291.04444
• SMILES: c1(n(nc(c1)C)C1CS(=O)(=O)CC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C10H14ClN3O3S/c1-7-4-9(12-10(15)5-11)14(13-7)8-2-3-18(16,17)6-8/h4,8H,2-3,5-6H2,1H3,(H,12,15)
• InChIKey: WITNVVASPPNSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD09383879
• PubChem SID: 164308319
• PubChem CID: 16227204

CALCULATED PROPERTIES

• Acid pKa: 13.127951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82366616
• LogD (pH = 7.4): -0.82310313
• Log P: -0.82309514
• Molar Refractivity: 78.9734 cm^3
• Polarizability: 26.60448 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.019

Product Information

• Purity: 95%