[2-(4-nitrophenyl)-5-propan-2-yl-pyrazol-3-yl] 3,5,5-trimethylhexanoate

Systemtic Name: [2-(4-nitrophenyl)-5-propan-2-yl-pyrazol-3-yl] 3,5,5-trimethylhexanoate Openeye Name: [5-isopropyl-2-(4-nitrophenyl)pyrazol-3-yl] 3,5,5-trimethylhexanoate CAS Name: 3,5,5-trimethylhexanoic acid [2-(4-nitrophenyl)-5-propan-2-yl-3-pyrazolyl] ester IUPAC Name: [2-(4-nitrophenyl)-5-propan-2-ylpyrazol-3-yl] 3,5,5-trimethylhexanoate Traditional Name: 3,5,5-trimethylhexanoic acid [5-isopropyl-2-(4-nitrophenyl)pyrazol-3-yl] ester Formula: C21H29N3O4 MolecularWeight: 387.47266

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NN(C(=C1)OC(=O)CC(C)CC(C)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=NN(C(=C1)OC(=O)CC(C)CC(C)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O4/c1-14(2)18-12-19(28-20(25)11-15(3)13-21(4,5)6)23(22-18)16-7-9-17(10-8-16)24(26)27/h7-10,12,14-15H,11,13H2,1-6H3