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

• ChemBase ID: 113401
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C10H17N3O2S/c1-8-10(9(2)12-11-8)16(14,15)13-6-4-3-5-7-13/h3-7H2,1-2H3,(H,11,12)
• InChIKey: SCGLAYSDNYDXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidine
• Synonyms: 1-(3,5-Dimethyl-1H-pyrazole-4-sulfonyl)-piperidine; 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

Database IDs

• CAS Number: 91141-46-7
• MDL Number: MFCD05025771
• PubChem SID: 162098833
• PubChem CID: 4564826

CALCULATED PROPERTIES

• Acid pKa: 10.985615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51192766
• LogD (pH = 7.4): 0.511998
• Log P: 0.51211035
• Molar Refractivity: 63.5799 cm^3
• Polarizability: 24.476301 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Partition Coefficient: 0.736
• Hydrophobicity(logP): 1.567

Product Information

• Purity: 95%