1-(1-ethyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 270829
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(N2C(=O)C=CC2=O)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C9H9N3O2/c1-2-11-6-7(5-10-11)12-8(13)3-4-9(12)14/h3-6H,2H2,1H3
• InChIKey: BOQHZWPFRIWNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-yl)pyrrole-2,5-dione
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD12134660
• PubChem SID: 164326739
• PubChem CID: 43543635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.030383805
• LogD (pH = 7.4): 0.030399403
• Log P: 0.030399602
• Molar Refractivity: 61.6777 cm^3
• Polarizability: 18.461416 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.235

Product Information

• Purity: 95%