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

Systemtic Name: 2-[3-(4-bromanyl-3-nitro-pyrazol-1-yl)-1-adamantyl]-1-[4-(phenylmethyl)piperazin-1-yl]ethanone Openeye Name: 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitro-pyrazol-1-yl)-1-adamantyl]ethanone CAS Name: 2-[3-(4-bromo-3-nitro-1-pyrazolyl)-1-adamantyl]-1-[4-(phenylmethyl)-1-piperazinyl]ethanone IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone Traditional Name: 1-(4-benzylpiperazino)-2-[3-(4-bromo-3-nitro-pyrazol-1-yl)-1-adamantyl]ethanone Formula: C26H32BrN5O3 MolecularWeight: 542.46798

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C(=O)CC34CC5CC(C3)CC(C5)(C4)N6C=C(C(=N6)[N+](=O)[O-])Br

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)CC34CC5CC(C3)CC(C5)(C4)N6C=C(C(=N6)[N+](=O)[O-])Br

InChI

InChI=1S/C26H32BrN5O3/c27-22-17-31(28-24(22)32(34)35)26-13-20-10-21(14-26)12-25(11-20,18-26)15-23(33)30-8-6-29(7-9-30)16-19-4-2-1-3-5-19/h1-5,17,20-21H,6-16,18H2