4-(pyrazolidine-1-carbonyl)aniline

• ChemBase ID: 44647
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C(=O)(N1NCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCN1
• InChI: InChI=1S/C10H13N3O/c11-9-4-2-8(3-5-9)10(14)13-7-1-6-12-13/h2-5,12H,1,6-7,11H2
• InChIKey: NGKCMPJZBWLVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrazolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(pyrazolidine-1-carbonyl)aniline
• Synonyms: (4-Aminophenyl)(tetrahydro-1H-pyrazol-1-yl)-methanone; (4-aminophenyl)(tetrahydro-1H-pyrazol-1-yl)methanone

Database IDs

• MDL Number: MFCD11841040
• PubChem SID: 162049410
• PubChem CID: 36995579

CALCULATED PROPERTIES

• Log P: 0.03427139
• Molar Refractivity: 66.4415 cm^3
• Polarizability: 20.522142 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.022518942
• LogD (pH = 7.4): 0.0341219

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%