[2-[(5-tert-butyl-2-phenyl-pyrazol-3-yl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[(5-tert-butyl-2-phenyl-pyrazol-3-yl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[(5-tert-butyl-2-phenyl-pyrazol-3-yl)amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[(5-tert-butyl-2-phenyl-3-pyrazolyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(5-tert-butyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[(5-tert-butyl-2-phenyl-pyrazol-3-yl)amino]-2-keto-ethyl] ester Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NN(C(=C1)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-])C3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=NN(C(=C1)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-])C3=CC=CC=C3

InChI

InChI=1S/C21H22N4O4/c1-21(2,3)17-13-18(25(23-17)16-7-5-4-6-8-16)22-19(26)14-29-20(27)15-9-11-24(28)12-10-15/h4-13H,14H2,1-3H3,(H,22,26)