[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate CAS Name: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate Traditional Name: 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H24BrN3O3 MolecularWeight: 458.34826

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC(=NN4)C5=CC=C(C=C5)Br

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC(=NN4)C5=CC=C(C=C5)Br

InChI

InChI=1S/C22H24BrN3O3/c23-17-3-1-16(2-4-17)18-8-19(26-25-18)21(28)29-12-20(27)24-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,13-15H,5-7,9-12H2,(H,24,27)(H,25,26)