1-[1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase ID: 58825
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: S(=O)(=O)(N1CC(n2nccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC(C1)n1cccn1
• InChI: InChI=1S/C14H17N3O2S/c1-12-3-5-14(6-4-12)20(18,19)16-10-7-13(11-16)17-9-2-8-15-17/h2-6,8-9,13H,7,10-11H2,1H3
• InChIKey: ZXYORYRJJGRGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC Traditional name: 1-[1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl]pyrazole
• Synonyms: 1-{1-[(4-Methylphenyl)sulfonyl]pyrrolidin-3-yl}-1H-pyrazole

Database IDs

• MDL Number: MFCD16618473
• PubChem SID: 162063588
• PubChem CID: 51342111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7177098
• LogD (pH = 7.4): 1.7178314
• Log P: 1.7178329
• Molar Refractivity: 88.6095 cm^3
• Polarizability: 30.416786 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false