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

• ChemBase ID: 247179
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: c1(n(c(c(c1C#N)C)C)CC1OCCC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1n(CC2CCCO2)c(c(c1C#N)C)C
• InChI: InChI=1S/C14H18ClN3O2/c1-9-10(2)18(8-11-4-3-5-20-11)14(12(9)7-16)17-13(19)6-15/h11H,3-6,8H2,1-2H3,(H,17,19)
• InChIKey: RUMMPBZURAHDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655396
• PubChem SID: 164303089
• PubChem CID: 4962013

CALCULATED PROPERTIES

• Acid pKa: 13.236264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.128819
• LogD (pH = 7.4): 2.1288185
• Log P: 2.1288192
• Molar Refractivity: 78.7502 cm^3
• Polarizability: 29.257076 Å^3
• Polar Surface Area: 67.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%