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

Systemtic Name: 4-[[3-(2-fluoranyl-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]piperazin-4-ium-2-one Openeye Name: 4-[[3-(2-fluoro-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]piperazin-4-ium-2-one CAS Name: 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methyl]-2-piperazin-4-iumone IUPAC Name: 4-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-4-ium-2-one Traditional Name: 4-[[3-(2-fluoro-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]piperazin-4-ium-2-one Formula: C21H22FN4O2+ MolecularWeight: 381.423383

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C2=NN(C=C2C[NH+]3CCNC(=O)C3)C4=CC=CC=C4)F

Isomeric SMILES

COC1=CC(=C(C=C1)C2=NN(C=C2C[NH+]3CCNC(=O)C3)C4=CC=CC=C4)F

InChI

InChI=1S/C21H21FN4O2/c1-28-17-7-8-18(19(22)11-17)21-15(12-25-10-9-23-20(27)14-25)13-26(24-21)16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H,23,27)/p+1