4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 239144
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(c([nH]c1C)C(=O)O)CC)C(=O)N
• Canonical SMILES: CCc1c(C(=O)N)c([nH]c1C(=O)O)C
• InChI: InChI=1S/C9H12N2O3/c1-3-5-6(8(10)12)4(2)11-7(5)9(13)14/h11H,3H2,1-2H3,(H2,10,12)(H,13,14)
• InChIKey: WVQHKUYRDYFEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22565854
• PubChem SID: 164295054
• PubChem CID: 71756338

CALCULATED PROPERTIES

• Acid pKa: 3.4708917
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3807517
• LogD (pH = 7.4): -2.744952
• Log P: 0.63890564
• Molar Refractivity: 51.8208 cm^3
• Polarizability: 18.669035 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.612

Product Information

• Purity: 95%