1-(4-nitrobenzoyl)pyrazolidine

• ChemBase ID: 45237
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c1(ccc(cc1)C(=O)N1CCCN1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N1CCCN1
• InChI: InChI=1S/C10H11N3O3/c14-10(12-7-1-6-11-12)8-2-4-9(5-3-8)13(15)16/h2-5,11H,1,6-7H2
• InChIKey: VVXFHCNNSTZXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)pyrazolidine
• IUPAC Traditional name: 1-(4-nitrobenzoyl)pyrazolidine
• Synonyms: (4-nitrophenyl)(tetrahydro-1H-pyrazol-1-yl)methanone; (4-Nitrophenyl)(tetrahydro-1H-pyrazol-1-yl)-methanone

Database IDs

• MDL Number: MFCD13193115
• PubChem SID: 162050000
• PubChem CID: 11579440

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7973672
• LogD (pH = 7.4): 0.80310786
• Log P: 0.8031815
• Molar Refractivity: 69.0658 cm^3
• Polarizability: 21.312252 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%