2-[3-[[3-(2,5-dimethylphenoxy)-5-nitro-phenyl]amino]-3-oxidanylidene-propyl]pyrazole-3-carboxylic acid

Systemtic Name: 2-[3-[[3-(2,5-dimethylphenoxy)-5-nitro-phenyl]amino]-3-oxidanylidene-propyl]pyrazole-3-carboxylic acid Openeye Name: 2-[3-[3-(2,5-dimethylphenoxy)-5-nitro-anilino]-3-oxo-propyl]pyrazole-3-carboxylic acid CAS Name: 2-[3-[3-(2,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]-3-pyrazolecarboxylic acid IUPAC Name: 2-[3-[3-(2,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid Traditional Name: 2-[3-[3-(2,5-dimethylphenoxy)-5-nitro-anilino]-3-keto-propyl]pyrazole-3-carboxylic acid Formula: C21H20N4O6 MolecularWeight: 424.4067

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O6/c1-13-3-4-14(2)19(9-13)31-17-11-15(10-16(12-17)25(29)30)23-20(26)6-8-24-18(21(27)28)5-7-22-24/h3-5,7,9-12H,6,8H2,1-2H3,(H,23,26)(H,27,28)