[2-[[5-(4-methylphenyl)-2-phenyl-pyrazol-3-yl]amino]-2-oxidanylidene-ethyl] 3-bromanyladamantane-1-carboxylate

Systemtic Name: [2-[[5-(4-methylphenyl)-2-phenyl-pyrazol-3-yl]amino]-2-oxidanylidene-ethyl] 3-bromanyladamantane-1-carboxylate Openeye Name: [2-oxo-2-[[2-phenyl-5-(p-tolyl)pyrazol-3-yl]amino]ethyl] 3-bromoadamantane-1-carboxylate CAS Name: 3-bromo-1-adamantanecarboxylic acid [2-[[5-(4-methylphenyl)-2-phenyl-3-pyrazolyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[5-(4-methylphenyl)-2-phenylpyrazol-3-yl]amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate Traditional Name: 3-bromoadamantane-1-carboxylic acid [2-keto-2-[[2-phenyl-5-(p-tolyl)pyrazol-3-yl]amino]ethyl] ester Formula: C29H30BrN3O3 MolecularWeight: 548.4708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)COC(=O)C34CC5CC(C3)CC(C5)(C4)Br)C6=CC=CC=C6

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)COC(=O)C34CC5CC(C3)CC(C5)(C4)Br)C6=CC=CC=C6

InChI

InChI=1S/C29H30BrN3O3/c1-19-7-9-22(10-8-19)24-12-25(33(32-24)23-5-3-2-4-6-23)31-26(34)17-36-27(35)28-13-20-11-21(14-28)16-29(30,15-20)18-28/h2-10,12,20-21H,11,13-18H2,1H3,(H,31,34)