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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=NN(C(=C1C(=O)O[C@H](C)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl)CC(C)C

InChI

InChI=1S/C22H32ClN3O3/c1-12(2)11-26-19(23)18(13(3)25-26)21(28)29-14(4)20(27)24-22-8-15-5-16(9-22)7-17(6-15)10-22/h12,14-17H,5-11H2,1-4H3,(H,24,27)/t14-,15?,16?,17?,22?/m1/s1