1-(3,5-diphenylpyrazolidin-1-yl)ethan-1-one

• ChemBase ID: 14066
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: C1(N(NC(C1)c1ccccc1)C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)N1NC(CC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H18N2O/c1-13(20)19-17(15-10-6-3-7-11-15)12-16(18-19)14-8-4-2-5-9-14/h2-11,16-18H,12H2,1H3
• InChIKey: VPHCFSLKUFAMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-diphenylpyrazolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-diphenylpyrazolidin-1-yl)ethanone
• Synonyms: 1-Acetyl-3,5-diphenylpyrazolidine

Database IDs

• MDL Number: MFCD01817569
• PubChem SID: 160977373
• PubChem CID: 3126002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5622144
• LogD (pH = 7.4): 2.5773075
• Log P: 2.5775032
• Molar Refractivity: 89.6362 cm^3
• Polarizability: 31.052385 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false