(5S)-3-(1-adamantylcarbonyl)-5-(4-chlorophenyl)carbonyl-1,5-dihydropyrazol-4-one

Systemtic Name: (5S)-3-(1-adamantylcarbonyl)-5-(4-chlorophenyl)carbonyl-1,5-dihydropyrazol-4-one Openeye Name: (5S)-3-(adamantane-1-carbonyl)-5-(4-chlorobenzoyl)-1,5-dihydropyrazol-4-one CAS Name: (5S)-3-[1-adamantyl(oxo)methyl]-5-[(4-chlorophenyl)-oxomethyl]-1,5-dihydropyrazol-4-one IUPAC Name: (5S)-3-(adamantane-1-carbonyl)-5-(4-chlorobenzoyl)-1,5-dihydropyrazol-4-one Traditional Name: (5S)-3-(adamantane-1-carbonyl)-5-(4-chlorobenzoyl)-2-pyrazolin-4-one Formula: C21H21ClN2O3 MolecularWeight: 384.85604

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)C4=NNC(C4=O)C(=O)C5=CC=C(C=C5)Cl

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)C4=NN[C@H](C4=O)C(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C21H21ClN2O3/c22-15-3-1-14(2-4-15)18(25)16-19(26)17(24-23-16)20(27)21-8-11-5-12(9-21)7-13(6-11)10-21/h1-4,11-13,16,23H,5-10H2/t11?,12?,13?,16-,21?/m0/s1