(3S)-4-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-3-(phenylmethyl)piperazin-4-ium-2-one

Systemtic Name: (3S)-4-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-3-(phenylmethyl)piperazin-4-ium-2-one Openeye Name: (3S)-4-[[5-(benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-3-benzyl-piperazin-4-ium-2-one CAS Name: (3S)-4-[[5-(2-benzofuranyl)-1H-pyrazol-4-yl]methyl]-3-(phenylmethyl)-2-piperazin-4-iumone IUPAC Name: (3S)-4-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-3-benzylpiperazin-4-ium-2-one Traditional Name: (3S)-4-[[5-(benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-3-benzyl-piperazin-4-ium-2-one Formula: C23H23N4O2+ MolecularWeight: 387.45432

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](C(C(=O)N1)CC2=CC=CC=C2)CC3=C(NN=C3)C4=CC5=CC=CC=C5O4

Isomeric SMILES

C1C[NH+]([C@H](C(=O)N1)CC2=CC=CC=C2)CC3=C(NN=C3)C4=CC5=CC=CC=C5O4

InChI

InChI=1S/C23H22N4O2/c28-23-19(12-16-6-2-1-3-7-16)27(11-10-24-23)15-18-14-25-26-22(18)21-13-17-8-4-5-9-20(17)29-21/h1-9,13-14,19H,10-12,15H2,(H,24,28)(H,25,26)/p+1/t19-/m0/s1