2-[3-(4-bromanyl-3-nitro-pyrazol-1-yl)-1-adamantyl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone

Systemtic Name: 2-[3-(4-bromanyl-3-nitro-pyrazol-1-yl)-1-adamantyl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone Openeye Name: 2-[3-(4-bromo-3-nitro-pyrazol-1-yl)-1-adamantyl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone CAS Name: 2-[3-(4-bromo-3-nitro-1-pyrazolyl)-1-adamantyl]-1-[4-[(3-methoxyphenyl)methyl]-1-piperazinyl]ethanone IUPAC Name: 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone Traditional Name: 2-[3-(4-bromo-3-nitro-pyrazol-1-yl)-1-adamantyl]-1-(4-m-anisylpiperazino)ethanone Formula: C27H34BrN5O4 MolecularWeight: 572.49396

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CN2CCN(CC2)C(=O)CC34CC5CC(C3)CC(C5)(C4)N6C=C(C(=N6)[N+](=O)[O-])Br

Isomeric SMILES

COC1=CC=CC(=C1)CN2CCN(CC2)C(=O)CC34CC5CC(C3)CC(C5)(C4)N6C=C(C(=N6)[N+](=O)[O-])Br

InChI

InChI=1S/C27H34BrN5O4/c1-37-22-4-2-3-19(10-22)16-30-5-7-31(8-6-30)24(34)15-26-11-20-9-21(12-26)14-27(13-20,18-26)32-17-23(28)25(29-32)33(35)36/h2-4,10,17,20-21H,5-9,11-16,18H2,1H3