1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbohydrazide

• ChemBase ID: 230515
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)F)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(n(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C13H14FN3O/c1-8-7-12(13(18)16-15)9(2)17(8)11-5-3-10(14)4-6-11/h3-7H,15H2,1-2H3,(H,16,18)
• InChIKey: WKYACYFAJSKXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbohydrazide
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
• Synonyms: 1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD03154878
• PubChem SID: 164286425
• PubChem CID: 2349400

CALCULATED PROPERTIES

• Acid pKa: 14.646514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3677042
• LogD (pH = 7.4): 1.3685887
• Log P: 1.3686
• Molar Refractivity: 79.8887 cm^3
• Polarizability: 25.754787 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%