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

• ChemBase ID: 252611
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: c1(c(c(c(n1c1ccc(cc1)OC)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)c(c(n1c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C16H16ClN3O2/c1-10-11(2)20(12-4-6-13(22-3)7-5-12)16(14(10)9-18)19-15(21)8-17/h4-7H,8H2,1-3H3,(H,19,21)
• InChIKey: AYXPPPQHHAFAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444430
• PubChem SID: 164308521
• PubChem CID: 16227326

CALCULATED PROPERTIES

• Acid pKa: 12.993924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4651
• LogD (pH = 7.4): 2.4650989
• Log P: 2.4651
• Molar Refractivity: 97.0556 cm^3
• Polarizability: 32.89517 Å^3
• Polar Surface Area: 67.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.259

Product Information

• Purity: 95%