1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-one

• ChemBase ID: 255449
• Molecular Formular: C10H15N3O3S
• Molecular Mass: 257.3094
• Monoisotopic Mass: 257.08341236
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C10H15N3O3S/c1-7-10(8(2)12-11-7)17(15,16)13-5-3-9(14)4-6-13/h3-6H2,1-2H3,(H,11,12)
• InChIKey: ZMKBTVNCRNDVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-one
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-4-one
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09041007
• PubChem SID: 164311359
• PubChem CID: 16767652

CALCULATED PROPERTIES

• Acid pKa: 10.984298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35547513
• LogD (pH = 7.4): -0.35540515
• Log P: -0.35529247
• Molar Refractivity: 63.9133 cm^3
• Polarizability: 24.609646 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.257

Product Information

• Purity: 95%