ethyl 1-(5-nitropyridin-2-yl)-3-(phenylmethylsulfanyl)pyrazole-4-carboxylate

Systemtic Name: ethyl 1-(5-nitropyridin-2-yl)-3-(phenylmethylsulfanyl)pyrazole-4-carboxylate Openeye Name: ethyl 3-benzylsulfanyl-1-(5-nitro-2-pyridyl)pyrazole-4-carboxylate CAS Name: 1-(5-nitro-2-pyridinyl)-3-(phenylmethylthio)-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 3-benzylsulfanyl-1-(5-nitropyridin-2-yl)pyrazole-4-carboxylate Traditional Name: 3-(benzylthio)-1-(5-nitro-2-pyridyl)pyrazole-4-carboxylic acid ethyl ester Formula: C18H16N4O4S MolecularWeight: 384.40904

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN(N=C1SCC2=CC=CC=C2)C3=NC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CN(N=C1SCC2=CC=CC=C2)C3=NC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O4S/c1-2-26-18(23)15-11-21(16-9-8-14(10-19-16)22(24)25)20-17(15)27-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3