2-chloro-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

• ChemBase ID: 252610
• Molecular Formular: C15H13ClFN3O
• Molecular Mass: 305.7346232
• Monoisotopic Mass: 305.07311795
• SMILES: c1(c(c(c(n1c1ccc(cc1)F)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)c(c(n1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C15H13ClFN3O/c1-9-10(2)20(12-5-3-11(17)4-6-12)15(13(9)8-18)19-14(21)7-16/h3-6H,7H2,1-2H3,(H,19,21)
• InChIKey: OSFNPMVTACBBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
• Synonyms: 2-chloro-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

Database IDs

• MDL Number: MFCD08444429
• PubChem SID: 164308520
• PubChem CID: 16227324

CALCULATED PROPERTIES

• Acid pKa: 12.993922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8573
• LogD (pH = 7.4): 2.8572989
• Log P: 2.8573
• Molar Refractivity: 90.8088 cm^3
• Polarizability: 30.067747 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%