tert-butyl 2-[(2R)-2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-3-oxidanylidene-piperazin-1-ium-1-yl]ethanoate

Systemtic Name: tert-butyl 2-[(2R)-2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-3-oxidanylidene-piperazin-1-ium-1-yl]ethanoate Openeye Name: tert-butyl 2-[(2R)-2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-3-oxo-piperazin-1-ium-1-yl]acetate CAS Name: 2-[(2R)-2-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-3-oxo-1-piperazin-1-iumyl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-ium-1-yl]acetate Traditional Name: 2-[(2R)-2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-3-keto-piperazin-1-ium-1-yl]acetic acid tert-butyl ester Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)C3C(=O)NCC[NH+]3CC(=O)OC(C)(C)C

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)[C@@H]3C(=O)NCC[NH+]3CC(=O)OC(C)(C)C

InChI

InChI=1S/C21H28N4O3/c1-14-18(15(2)25(23-14)16-9-7-6-8-10-16)19-20(27)22-11-12-24(19)13-17(26)28-21(3,4)5/h6-10,19H,11-13H2,1-5H3,(H,22,27)/p+1/t19-/m1/s1