2-[3-[[3-(4-chloranyl-3-methyl-phenoxy)-5-nitro-phenyl]amino]-3-oxidanylidene-propyl]pyrazole-3-carboxylic acid

Systemtic Name: 2-[3-[[3-(4-chloranyl-3-methyl-phenoxy)-5-nitro-phenyl]amino]-3-oxidanylidene-propyl]pyrazole-3-carboxylic acid Openeye Name: 2-[3-[3-(4-chloro-3-methyl-phenoxy)-5-nitro-anilino]-3-oxo-propyl]pyrazole-3-carboxylic acid CAS Name: 2-[3-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]-3-pyrazolecarboxylic acid IUPAC Name: 2-[3-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid Traditional Name: 2-[3-[3-(4-chloro-3-methyl-phenoxy)-5-nitro-anilino]-3-keto-propyl]pyrazole-3-carboxylic acid Formula: C20H17ClN4O6 MolecularWeight: 444.82518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)CCN3C(=CC=N3)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)OC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)CCN3C(=CC=N3)C(=O)O)Cl

InChI

InChI=1S/C20H17ClN4O6/c1-12-8-15(2-3-17(12)21)31-16-10-13(9-14(11-16)25(29)30)23-19(26)5-7-24-18(20(27)28)4-6-22-24/h2-4,6,8-11H,5,7H2,1H3,(H,23,26)(H,27,28)