[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate Traditional Name: 1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C25H30ClN3O3 MolecularWeight: 455.977

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)Cl)CC5=CC=CC=C5

Isomeric SMILES

CC1=NN(C(=C1C(=O)OCC(=O)NCC23CC4CC(C2)CC(C4)C3)Cl)CC5=CC=CC=C5

InChI

InChI=1S/C25H30ClN3O3/c1-16-22(23(26)29(28-16)13-17-5-3-2-4-6-17)24(31)32-14-21(30)27-15-25-10-18-7-19(11-25)9-20(8-18)12-25/h2-6,18-20H,7-15H2,1H3,(H,27,30)