(3S)-4-[[3-(2-fluoranyl-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,3-dimethyl-piperazin-4-ium-2-one

Systemtic Name: (3S)-4-[[3-(2-fluoranyl-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,3-dimethyl-piperazin-4-ium-2-one Openeye Name: (3S)-4-[[3-(2-fluoro-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,3-dimethyl-piperazin-4-ium-2-one CAS Name: (3S)-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methyl]-1,3-dimethyl-2-piperazin-4-iumone IUPAC Name: (3S)-4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-dimethylpiperazin-4-ium-2-one Traditional Name: (3S)-4-[[3-(2-fluoro-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,3-dimethyl-piperazin-4-ium-2-one Formula: C23H26FN4O2+ MolecularWeight: 409.476543

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)N(CC[NH+]1CC2=CN(N=C2C3=C(C=C(C=C3)OC)F)C4=CC=CC=C4)C

Isomeric SMILES

C[C@H]1C(=O)N(CC[NH+]1CC2=CN(N=C2C3=C(C=C(C=C3)OC)F)C4=CC=CC=C4)C

InChI

InChI=1S/C23H25FN4O2/c1-16-23(29)26(2)11-12-27(16)14-17-15-28(18-7-5-4-6-8-18)25-22(17)20-10-9-19(30-3)13-21(20)24/h4-10,13,15-16H,11-12,14H2,1-3H3/p+1/t16-/m0/s1