[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(phenylmethyl)-3-pyridin-3-yl-pyrazol-4-yl]methanone

Systemtic Name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(phenylmethyl)-3-pyridin-3-yl-pyrazol-4-yl]methanone Openeye Name: [1-benzyl-3-(3-pyridyl)pyrazol-4-yl]-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-[1-(phenylmethyl)-3-(3-pyridinyl)-4-pyrazolyl]methanone IUPAC Name: (1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [1-benzyl-3-(3-pyridyl)pyrazol-4-yl]-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]methanone Formula: C29H30N5O2+ MolecularWeight: 480.5808

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)C4=CN(N=C4C5=CN=CC=C5)CC6=CC=CC=C6

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)C4=CN(N=C4C5=CN=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C29H29N5O2/c35-29(33-14-12-32(13-15-33)19-23-8-9-27-24(17-23)10-16-36-27)26-21-34(20-22-5-2-1-3-6-22)31-28(26)25-7-4-11-30-18-25/h1-9,11,17-18,21H,10,12-16,19-20H2/p+1