1-[2-(3-amino-1H-pyrazol-1-yl)ethyl]imidazolidin-2-one

• ChemBase ID: 278349
• Molecular Formular: C8H13N5O
• Molecular Mass: 195.22172
• Monoisotopic Mass: 195.11201006
• SMILES: C1(=O)N(CCn2nc(cc2)N)CCN1
• Canonical SMILES: Nc1ccn(n1)CCN1CCNC1=O
• InChI: InChI=1S/C8H13N5O/c9-7-1-3-13(11-7)6-5-12-4-2-10-8(12)14/h1,3H,2,4-6H2,(H2,9,11)(H,10,14)
• InChIKey: ORNNIQKRBDTCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-amino-1H-pyrazol-1-yl)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-(3-aminopyrazol-1-yl)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-(3-amino-1H-pyrazol-1-yl)ethyl]imidazolidin-2-one

Database IDs

• MDL Number: MFCD12149399
• PubChem SID: 164334259
• PubChem CID: 54594860

CALCULATED PROPERTIES

• Acid pKa: 13.638937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.87559795
• LogD (pH = 7.4): -0.86929923
• Log P: -0.8692181
• Molar Refractivity: 63.87 cm^3
• Polarizability: 19.153208 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -1.445

Product Information

• Purity: 95%