1-[1-[[3-(3,5-dimethylphenoxy)-5-nitro-phenyl]amino]-1-oxidanylidene-propan-2-yl]pyrazole-4-carboxylic acid

Systemtic Name: 1-[1-[[3-(3,5-dimethylphenoxy)-5-nitro-phenyl]amino]-1-oxidanylidene-propan-2-yl]pyrazole-4-carboxylic acid Openeye Name: 1-[2-[3-(3,5-dimethylphenoxy)-5-nitro-anilino]-1-methyl-2-oxo-ethyl]pyrazole-4-carboxylic acid CAS Name: 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]-4-pyrazolecarboxylic acid IUPAC Name: 1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid Traditional Name: 1-[2-[3-(3,5-dimethylphenoxy)-5-nitro-anilino]-2-keto-1-methyl-ethyl]pyrazole-4-carboxylic acid Formula: C21H20N4O6 MolecularWeight: 424.4067

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O6/c1-12-4-13(2)6-18(5-12)31-19-8-16(7-17(9-19)25(29)30)23-20(26)14(3)24-11-15(10-22-24)21(27)28/h4-11,14H,1-3H3,(H,23,26)(H,27,28)