2-[(4E)-4-[[(2-ethylphenyl)amino]methylidene]-5-oxidanylidene-1-[3-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]pyrazol-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[(4E)-4-[[(2-ethylphenyl)amino]methylidene]-5-oxidanylidene-1-[3-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]pyrazol-1-ium-1-yl]ethanoic acid Openeye Name: 2-[(4E)-4-[(2-ethylanilino)methylene]-5-oxo-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrazol-1-ium-1-yl]acetic acid CAS Name: 2-[(4E)-4-[(2-ethylanilino)methylidene]-5-oxo-1-[3-[(2,2,2-trifluoro-1-oxoethyl)amino]phenyl]-1-pyrazol-1-iumyl]acetic acid IUPAC Name: 2-[(4E)-4-[(2-ethylanilino)methylidene]-5-oxo-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrazol-1-ium-1-yl]acetic acid Traditional Name: 2-[(4E)-4-[(2-ethylanilino)methylene]-5-keto-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-pyrazolin-1-ium-1-yl]acetic acid Formula: C22H20F3N4O4+ MolecularWeight: 461.41381

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1NC=C2C=N[N+](C2=O)(CC(=O)O)C3=CC=CC(=C3)NC(=O)C(F)(F)F

Isomeric SMILES

CCC1=CC=CC=C1N/C=C/2\C=N[N+](C2=O)(CC(=O)O)C3=CC=CC(=C3)NC(=O)C(F)(F)F

InChI

InChI=1S/C22H19F3N4O4/c1-2-14-6-3-4-9-18(14)26-11-15-12-27-29(20(15)32,13-19(30)31)17-8-5-7-16(10-17)28-21(33)22(23,24)25/h3-12H,2,13H2,1H3,(H2-,26,27,28,30,31,32,33)/p+1