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

• ChemBase ID: 115941
• Molecular Formular: C9H16N4O2S
• Molecular Mass: 244.31394
• Monoisotopic Mass: 244.09939677
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCNCC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C9H16N4O2S/c1-7-9(8(2)12-11-7)16(14,15)13-5-3-10-4-6-13/h10H,3-6H2,1-2H3,(H,11,12)
• InChIKey: BJVMUAXOFMSMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10042187
• PubChem SID: 162100924
• PubChem CID: 17603268

CALCULATED PROPERTIES

• Acid pKa: 10.988229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5360355
• LogD (pH = 7.4): -1.0768874
• Log P: -0.87418413
• Molar Refractivity: 62.1933 cm^3
• Polarizability: 24.176949 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.981

Product Information

• Purity: 95%
• Salt Data: HCl