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

• ChemBase ID: 252783
• Molecular Formular: C15H14ClN3O
• Molecular Mass: 287.74416
• Monoisotopic Mass: 287.08253976
• SMILES: c1(c(c(c(n1c1ccccc1)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1n(c2ccccc2)c(c(c1C#N)C)C
• InChI: InChI=1S/C15H14ClN3O/c1-10-11(2)19(12-6-4-3-5-7-12)15(13(10)9-17)18-14(20)8-16/h3-7H,8H2,1-2H3,(H,18,20)
• InChIKey: UKKXCSHWORZBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-4,5-dimethyl-1-phenyl-1H-pyrrol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
• Synonyms: 2-chloro-N-(3-cyano-4,5-dimethyl-1-phenyl-1H-pyrrol-2-yl)acetamide

Database IDs

• MDL Number: MFCD08691137
• PubChem SID: 164308693
• PubChem CID: 16227420

CALCULATED PROPERTIES

• Acid pKa: 12.993938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7178
• LogD (pH = 7.4): 2.717799
• Log P: 2.7178
• Molar Refractivity: 90.5924 cm^3
• Polarizability: 30.368673 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%