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

Systemtic Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] adamantane-1-carboxylate Openeye Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]-3-pyrazolyl] ester IUPAC Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]pyrazol-3-yl] ester Formula: C25H31N3O4S MolecularWeight: 469.59634

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H31N3O4S/c1-15-21(33-20-8-6-5-7-19(20)28(30)31)22(27(26-15)24(2,3)4)32-23(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,16-18H,9-14H2,1-4H3