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

• ChemBase ID: 252912
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c1(n(c(c(c1C#N)C)C)Cc1occc1)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1n(Cc2ccco2)c(c(c1C#N)C)C
• InChI: InChI=1S/C15H16ClN3O2/c1-10-11(2)19(9-12-4-3-7-21-12)15(13(10)8-17)18-14(20)5-6-16/h3-4,7H,5-6,9H2,1-2H3,(H,18,20)
• InChIKey: QYUVHGAADNXIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691227
• PubChem SID: 164308822
• PubChem CID: 16227502

CALCULATED PROPERTIES

• Acid pKa: 13.570269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7319627
• LogD (pH = 7.4): 2.7319622
• Log P: 2.7319627
• Molar Refractivity: 82.1984 cm^3
• Polarizability: 30.217476 Å^3
• Polar Surface Area: 70.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%