(2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-cyanoprop-2-enoic acid

• ChemBase ID: 233311
• Molecular Formular: C17H12ClF3N2O2
• Molecular Mass: 368.7375896
• Monoisotopic Mass: 368.05393997
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)Cl)C)/C(=O)O
• InChI: InChI=1S/C17H12ClF3N2O2/c1-9-5-11(6-12(8-22)16(24)25)10(2)23(9)13-3-4-15(18)14(7-13)17(19,20)21/h3-7H,1-2H3,(H,24,25)/b12-6-
• InChIKey: MUJGZJLSDPJPEO-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl}-2-cyanoprop-2-enoic acid
• Synonyms: (2Z)-3-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-cyanoacrylic acid

Database IDs

• MDL Number: MFCD05262773
• PubChem SID: 164289221
• PubChem CID: 2106674

CALCULATED PROPERTIES

• Acid pKa: 2.1332898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9974186
• LogD (pH = 7.4): 0.5227256
• Log P: 4.1926
• Molar Refractivity: 98.9438 cm^3
• Polarizability: 32.420826 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.025

Product Information

• Purity: 95%