1-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 28297
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(N2C(=O)CC(C2)C(=O)O)nn(c(c1)C)CC
• Canonical SMILES: Cc1cc(nn1CC)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H15N3O3/c1-3-14-7(2)4-9(12-14)13-6-8(11(16)17)5-10(13)15/h4,8H,3,5-6H2,1-2H3,(H,16,17)
• InChIKey: WZWUUBWUAYZWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-ethyl-5-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(1-Ethyl-5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 925199-99-1
• MDL Number: MFCD09431135
• PubChem SID: 160991604
• PubChem CID: 16640630

CALCULATED PROPERTIES

• Acid pKa: 3.9334078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3164359
• LogD (pH = 7.4): -2.9378855
• Log P: 0.25936407
• Molar Refractivity: 72.1333 cm^3
• Polarizability: 22.79483 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false