1-[1-[[3-(4-chloranyl-3-methyl-phenoxy)-5-nitro-phenyl]amino]-1-oxidanylidene-propan-2-yl]pyrazole-4-carboxylic acid

Systemtic Name: 1-[1-[[3-(4-chloranyl-3-methyl-phenoxy)-5-nitro-phenyl]amino]-1-oxidanylidene-propan-2-yl]pyrazole-4-carboxylic acid Openeye Name: 1-[2-[3-(4-chloro-3-methyl-phenoxy)-5-nitro-anilino]-1-methyl-2-oxo-ethyl]pyrazole-4-carboxylic acid CAS Name: 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]-4-pyrazolecarboxylic acid IUPAC Name: 1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid Traditional Name: 1-[2-[3-(4-chloro-3-methyl-phenoxy)-5-nitro-anilino]-2-keto-1-methyl-ethyl]pyrazole-4-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)C(C)N3C=C(C=N3)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)OC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C(C)N3C=C(C=N3)C(=O)O)Cl

InChI

InChI=1S/C20H17ClN4O6/c1-11-5-16(3-4-18(11)21)31-17-7-14(6-15(8-17)25(29)30)23-19(26)12(2)24-10-13(9-22-24)20(27)28/h3-10,12H,1-2H3,(H,23,26)(H,27,28)