[(1S)-2-oxidanylidenecyclohexyl] 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate

Systemtic Name: [(1S)-2-oxidanylidenecyclohexyl] 1-(phenylmethyl)-3-thiophen-2-yl-pyrazole-4-carboxylate Openeye Name: [(1S)-2-oxocyclohexyl] 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylate CAS Name: 1-(phenylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxylic acid [(1S)-2-oxocyclohexyl] ester IUPAC Name: [(1S)-2-oxocyclohexyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate Traditional Name: 1-benzyl-3-(2-thienyl)pyrazole-4-carboxylic acid [(1S)-2-ketocyclohexyl] ester Formula: C21H20N2O3S MolecularWeight: 380.4601

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)C(C1)OC(=O)C2=CN(N=C2C3=CC=CS3)CC4=CC=CC=C4

Isomeric SMILES

C1CCC(=O)[C@H](C1)OC(=O)C2=CN(N=C2C3=CC=CS3)CC4=CC=CC=C4

InChI

InChI=1S/C21H20N2O3S/c24-17-9-4-5-10-18(17)26-21(25)16-14-23(13-15-7-2-1-3-8-15)22-20(16)19-11-6-12-27-19/h1-3,6-8,11-12,14,18H,4-5,9-10,13H2/t18-/m0/s1