[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 1-butyl-5-chloranyl-3-methyl-pyrazole-4-carboxylate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 1-butyl-5-chloranyl-3-methyl-pyrazole-4-carboxylate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 1-butyl-5-chloro-3-methyl-pyrazole-4-carboxylate CAS Name: 1-butyl-5-chloro-3-methyl-4-pyrazolecarboxylic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate Traditional Name: 1-butyl-5-chloro-3-methyl-pyrazole-4-carboxylic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H32ClN3O3 MolecularWeight: 421.96078

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C(=N1)C)C(=O)OC(C)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl

Isomeric SMILES

CCCCN1C(=C(C(=N1)C)C(=O)O[C@H](C)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl

InChI

InChI=1S/C22H32ClN3O3/c1-4-5-6-26-19(23)18(13(2)25-26)21(28)29-14(3)20(27)24-22-10-15-7-16(11-22)9-17(8-15)12-22/h14-17H,4-12H2,1-3H3,(H,24,27)/t14-,15?,16?,17?,22?/m1/s1