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

• ChemBase ID: 252893
• Molecular Formular: C14H18ClN3O
• Molecular Mass: 279.76522
• Monoisotopic Mass: 279.11383989
• SMILES: c1(c(c(c(n1C1CCCC1)C)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1n(C2CCCC2)c(c(c1C#N)C)C
• InChI: InChI=1S/C14H18ClN3O/c1-9-10(2)18(11-5-3-4-6-11)14(12(9)8-16)17-13(19)7-15/h11H,3-7H2,1-2H3,(H,17,19)
• InChIKey: LDEAWDWTZIEKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691214
• PubChem SID: 164308803
• PubChem CID: 16227491

CALCULATED PROPERTIES

• Acid pKa: 13.23005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0649319
• LogD (pH = 7.4): 3.0649314
• Log P: 3.0649319
• Molar Refractivity: 76.9087 cm^3
• Polarizability: 28.528048 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.873

Product Information

• Purity: 95%