ethyl 4-[(2Z)-2-[1-(1-oxidanidylpyridin-1-ium-3-yl)carbonyl-5-oxidanylidene-3-propyl-pyrazol-4-ylidene]hydrazinyl]benzoate

Systemtic Name: ethyl 4-[(2Z)-2-[1-(1-oxidanidylpyridin-1-ium-3-yl)carbonyl-5-oxidanylidene-3-propyl-pyrazol-4-ylidene]hydrazinyl]benzoate Openeye Name: ethyl 4-[(2Z)-2-[1-(1-oxidopyridin-1-ium-3-carbonyl)-5-oxo-3-propyl-pyrazol-4-ylidene]hydrazino]benzoate CAS Name: 4-[(2Z)-2-[1-[(1-oxido-3-pyridin-1-iumyl)-oxomethyl]-5-oxo-3-propyl-4-pyrazolylidene]hydrazinyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(2Z)-2-[1-(1-oxidopyridin-1-ium-3-carbonyl)-5-oxo-3-propylpyrazol-4-ylidene]hydrazinyl]benzoate Traditional Name: 4-[(N'Z)-N'-[5-keto-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-propyl-2-pyrazolin-4-ylidene]hydrazino]benzoic acid ethyl ester Formula: C21H21N5O5 MolecularWeight: 423.42194

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1=NNC2=CC=C(C=C2)C(=O)OCC)C(=O)C3=C[N+](=CC=C3)[O-]

Isomeric SMILES

CCCC\1=NN(C(=O)/C1=N\NC2=CC=C(C=C2)C(=O)OCC)C(=O)C3=C[N+](=CC=C3)[O-]

InChI

InChI=1S/C21H21N5O5/c1-3-6-17-18(23-22-16-10-8-14(9-11-16)21(29)31-4-2)20(28)26(24-17)19(27)15-7-5-12-25(30)13-15/h5,7-13,22H,3-4,6H2,1-2H3/b23-18-