[4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3-nitrobenzoate

Systemtic Name: [4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3-nitrobenzoate Openeye Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] ester IUPAC Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C22H19N5O6 MolecularWeight: 449.41616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=C(NNC4=O)C

Isomeric SMILES

CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-])C4=C(NNC4=O)C

InChI

InChI=1S/C22H19N5O6/c1-11-17(20(28)25-23-11)19(18-12(2)24-26-21(18)29)13-6-8-16(9-7-13)33-22(30)14-4-3-5-15(10-14)27(31)32/h3-10,19H,1-2H3,(H2,23,25,28)(H2,24,26,29)