[5-methyl-4-(4-nitrophenyl)sulfonyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate

Systemtic Name: [5-methyl-4-(4-nitrophenyl)sulfonyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate Openeye Name: [5-methyl-4-(4-nitrophenyl)sulfonyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [5-methyl-4-(4-nitrophenyl)sulfonyl-2-phenyl-3-pyrazolyl] ester IUPAC Name: [5-methyl-4-(4-nitrophenyl)sulfonyl-2-phenylpyrazol-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid (5-methyl-4-nosyl-2-phenyl-pyrazol-3-yl) ester Formula: C27H27N3O6S MolecularWeight: 521.58478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6

Isomeric SMILES

CC1=NN(C(=C1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6

InChI

InChI=1S/C27H27N3O6S/c1-17-24(37(34,35)23-9-7-22(8-10-23)30(32)33)25(29(28-17)21-5-3-2-4-6-21)36-26(31)27-14-18-11-19(15-27)13-20(12-18)16-27/h2-10,18-20H,11-16H2,1H3