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

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 5-chloranyl-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 5-chloro-1-isobutyl-3-methyl-pyrazole-4-carboxylate CAS Name: 5-chloro-3-methyl-1-(2-methylpropyl)-4-pyrazolecarboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate Traditional Name: 5-chloro-1-isobutyl-3-methyl-pyrazole-4-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H30ClN3O3 MolecularWeight: 407.9342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)Cl)CC(C)C

Isomeric SMILES

CC1=NN(C(=C1C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)Cl)CC(C)C

InChI

InChI=1S/C21H30ClN3O3/c1-12(2)10-25-19(22)18(13(3)24-25)20(27)28-11-17(26)23-21-7-14-4-15(8-21)6-16(5-14)9-21/h12,14-16H,4-11H2,1-3H3,(H,23,26)