3,5-dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazole

• ChemBase ID: 114651
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCCC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C9H15N3O2S/c1-7-9(8(2)11-10-7)15(13,14)12-5-3-4-6-12/h3-6H2,1-2H3,(H,10,11)
• InChIKey: JZSPPJHGZBWPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrazole
• Synonyms: 3,5-Dimethyl-4-(pyrrolidin-1-ylsulfonyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD06496381
• PubChem SID: 162099856
• PubChem CID: 4736860

CALCULATED PROPERTIES

• Acid pKa: 10.985612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.067358986
• LogD (pH = 7.4): 0.067429334
• Log P: 0.06754167
• Molar Refractivity: 58.9789 cm^3
• Polarizability: 22.647762 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.294

Product Information

• Purity: 95+%