1-[2-(4-amino-1H-pyrazol-1-yl)ethyl]imidazolidin-2-one

• ChemBase ID: 266693
• Molecular Formular: C8H13N5O
• Molecular Mass: 195.22172
• Monoisotopic Mass: 195.11201006
• SMILES: C1(=O)N(CCn2ncc(c2)N)CCN1
• Canonical SMILES: Nc1cn(nc1)CCN1CCNC1=O
• InChI: InChI=1S/C8H13N5O/c9-7-5-11-13(6-7)4-3-12-2-1-10-8(12)14/h5-6H,1-4,9H2,(H,10,14)
• InChIKey: NNEDEJFSMOETNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-amino-1H-pyrazol-1-yl)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-(4-aminopyrazol-1-yl)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-(4-amino-1H-pyrazol-1-yl)ethyl]imidazolidin-2-one

Database IDs

• MDL Number: MFCD11128287
• PubChem SID: 164322603
• PubChem CID: 28374201

CALCULATED PROPERTIES

• Acid pKa: 13.747857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4637136
• LogD (pH = 7.4): -1.4636763
• Log P: -1.4636756
• Molar Refractivity: 63.5565 cm^3
• Polarizability: 19.16088 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.445

Product Information

• Purity: 95%