1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

• ChemBase ID: 60371
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: C1C(=O)N(CC1C(=O)NN)c1ccc(cc1)OC
• Canonical SMILES: NNC(=O)C1CN(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H15N3O3/c1-18-10-4-2-9(3-5-10)15-7-8(6-11(15)16)12(17)14-13/h2-5,8H,6-7,13H2,1H3,(H,14,17)
• InChIKey: FFXTXEFSJTTWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
• Synonyms: 1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD01002230
• PubChem SID: 162026112
• PubChem CID: 4561657

CALCULATED PROPERTIES

• Acid pKa: 12.143143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58166635
• LogD (pH = 7.4): -0.5804353
• Log P: -0.5804124
• Molar Refractivity: 65.7876 cm^3
• Polarizability: 25.194504 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false