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

Systemtic Name: [2-(2-adamantylamino)-2-oxidanylidene-ethyl] 3,5-dimethyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-(2-adamantylamino)-2-oxo-ethyl] 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylate CAS Name: 3,5-dimethyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-(2-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-adamantylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid [2-(2-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)NC3C4CC5CC(C4)CC3C5

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)OCC(=O)NC3C4CC5CC(C4)CC3C5

InChI

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