2-[3-[[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]amino]-3-oxidanylidene-propyl]pyrazole-3-carboxylic acid

Systemtic Name: 2-[3-[[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]amino]-3-oxidanylidene-propyl]pyrazole-3-carboxylic acid Openeye Name: 2-[3-[3-nitro-5-(p-tolylsulfanyl)anilino]-3-oxo-propyl]pyrazole-3-carboxylic acid CAS Name: 2-[3-[3-[(4-methylphenyl)thio]-5-nitroanilino]-3-oxopropyl]-3-pyrazolecarboxylic acid IUPAC Name: 2-[3-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid Traditional Name: 2-[3-keto-3-[3-nitro-5-(p-tolylthio)anilino]propyl]pyrazole-3-carboxylic acid Formula: C20H18N4O5S MolecularWeight: 426.44572

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)CCN3C(=CC=N3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)CCN3C(=CC=N3)C(=O)O

InChI

InChI=1S/C20H18N4O5S/c1-13-2-4-16(5-3-13)30-17-11-14(10-15(12-17)24(28)29)22-19(25)7-9-23-18(20(26)27)6-8-21-23/h2-6,8,10-12H,7,9H2,1H3,(H,22,25)(H,26,27)