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

Systemtic Name: [5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate Openeye Name: [5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-pyrazol-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [5-methyl-4-[(2-nitrophenyl)thio]-2-phenyl-3-pyrazolyl] ester IUPAC Name: [5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenylpyrazol-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [5-methyl-4-[(2-nitrophenyl)thio]-2-phenyl-pyrazol-3-yl] ester Formula: C27H27N3O4S MolecularWeight: 489.58598

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6

InChI

InChI=1S/C27H27N3O4S/c1-17-24(35-23-10-6-5-9-22(23)30(32)33)25(29(28-17)21-7-3-2-4-8-21)34-26(31)27-14-18-11-19(15-27)13-20(12-18)16-27/h2-10,18-20H,11-16H2,1H3