[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylate CAS Name: 3,5-dimethyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C25H31N3O3 MolecularWeight: 421.53194

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCC(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H31N3O3/c1-16-23(17(2)28(27-16)14-18-6-4-3-5-7-18)24(30)31-15-22(29)26-25-11-19-8-20(12-25)10-21(9-19)13-25/h3-7,19-21H,8-15H2,1-2H3,(H,26,29)