pyrazolidin-3-one

• ChemBase ID: 796200
• Molecular Formular: C3H6N2O
• Molecular Mass: 86.09254
• Monoisotopic Mass: 86.04801282
• SMILES: C1C(=O)NNC1
• Canonical SMILES: C1CNNC1=O
• InChI: InChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)
• InChIKey: NDGRWYRVNANFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazolidin-3-one
• IUPAC Traditional name: pyrazolidin-3-one
• Synonyms: Pyrazolidin-3-one

Database IDs

• CAS Number: 10234-72-7

CALCULATED PROPERTIES

• Acid pKa: 11.381545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1677389
• LogD (pH = 7.4): -1.1648314
• Log P: -1.1647462
• Molar Refractivity: 31.4178 cm^3
• Polarizability: 8.208753 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%