3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 285398
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: N1C(=O)C(Cc2cn(nc2)C)CC1=O
• Canonical SMILES: O=C1NC(=O)C(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C9H11N3O2/c1-12-5-6(4-10-12)2-7-3-8(13)11-9(7)14/h4-5,7H,2-3H2,1H3,(H,11,13,14)
• InChIKey: OBKBZGQJDDPDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
• Synonyms: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD20326501
• PubChem SID: 180670929
• PubChem CID: 56828158

CALCULATED PROPERTIES

• Acid pKa: 10.156905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44436482
• LogD (pH = 7.4): -0.44500467
• Log P: -0.44425258
• Molar Refractivity: 60.4553 cm^3
• Polarizability: 18.722895 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -1.2

Product Information

• Purity: 95%