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

• ChemBase ID: 60369
• Molecular Formular: C11H12FN3O2
• Molecular Mass: 237.2302832
• Monoisotopic Mass: 237.09135486
• SMILES: C1C(=O)N(CC1C(=O)NN)c1ccc(cc1)F
• Canonical SMILES: NNC(=O)C1CN(C(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C11H12FN3O2/c12-8-1-3-9(4-2-8)15-6-7(5-10(15)16)11(17)14-13/h1-4,7H,5-6,13H2,(H,14,17)
• InChIKey: WPTJFEMVIBPOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
• Synonyms: 1-(4-Fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD04225489
• PubChem SID: 162026110
• PubChem CID: 4216828

CALCULATED PROPERTIES

• Acid pKa: 11.774948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28129345
• LogD (pH = 7.4): -0.28007156
• Log P: -0.2800392
• Molar Refractivity: 59.5408 cm^3
• Polarizability: 22.39418 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false