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

• ChemBase ID: 261930
• Molecular Formular: C10H18N4O2S
• Molecular Mass: 258.34052
• Monoisotopic Mass: 258.11504684
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C10H18N4O2S/c1-8-10(9(2)12-11-8)17(15,16)14-6-4-13(3)5-7-14/h4-7H2,1-3H3,(H,11,12)
• InChIKey: IVKDKZHQNRRRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05025770
• PubChem SID: 164317840
• PubChem CID: 5047365

CALCULATED PROPERTIES

• Acid pKa: 10.982056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0749669
• LogD (pH = 7.4): -0.5068695
• Log P: -0.49113622
• Molar Refractivity: 67.488 cm^3
• Polarizability: 26.00571 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%