5-ethyl-5-(1-methyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 242790
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c1(C2(C(=O)NC(=O)N2)CC)cn(nc1)C
• Canonical SMILES: CCC1(NC(=O)NC1=O)c1cnn(c1)C
• InChI: InChI=1S/C9H12N4O2/c1-3-9(6-4-10-13(2)5-6)7(14)11-8(15)12-9/h4-5H,3H2,1-2H3,(H2,11,12,14,15)
• InChIKey: XZWDQLCTJDVGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(1-methyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-(1-methyl-1H-pyrazol-4-yl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD22578516
• PubChem SID: 164298700
• PubChem CID: 71757084

CALCULATED PROPERTIES

• Acid pKa: 9.783359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13072748
• LogD (pH = 7.4): -0.13241582
• Log P: -0.13064273
• Molar Refractivity: 63.5447 cm^3
• Polarizability: 19.880928 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.31

Product Information

• Purity: 95%