1-(1-adamantyl)-N-[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]-4-nitro-pyrazole-3-carboxamide

Systemtic Name: 1-(1-adamantyl)-N-[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]-4-nitro-pyrazole-3-carboxamide Openeye Name: 1-(1-adamantyl)-4-nitro-N-[3-nitro-5-(p-tolylsulfanyl)phenyl]pyrazole-3-carboxamide CAS Name: 1-(1-adamantyl)-N-[3-[(4-methylphenyl)thio]-5-nitrophenyl]-4-nitro-3-pyrazolecarboxamide IUPAC Name: 1-(1-adamantyl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitropyrazole-3-carboxamide Traditional Name: 1-(1-adamantyl)-4-nitro-N-[3-nitro-5-(p-tolylthio)phenyl]pyrazole-3-carboxamide Formula: C27H27N5O5S MolecularWeight: 533.59878

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C3=NN(C=C3[N+](=O)[O-])C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C3=NN(C=C3[N+](=O)[O-])C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H27N5O5S/c1-16-2-4-22(5-3-16)38-23-10-20(9-21(11-23)31(34)35)28-26(33)25-24(32(36)37)15-30(29-25)27-12-17-6-18(13-27)8-19(7-17)14-27/h2-5,9-11,15,17-19H,6-8,12-14H2,1H3,(H,28,33)