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

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(phenylmethyl)-3-pyridin-3-yl-pyrazol-4-yl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-benzyl-3-(3-pyridyl)pyrazol-4-yl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[1-(phenylmethyl)-3-(3-pyridinyl)-4-pyrazolyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methanone Traditional Name: [1-benzyl-3-(3-pyridyl)pyrazol-4-yl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C28H28N5O3+ MolecularWeight: 482.55362

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CN(N=C4C5=CN=CC=C5)CC6=CC=CC=C6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CN(N=C4C5=CN=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C28H27N5O3/c34-28(32-13-11-31(12-14-32)17-22-8-9-25-26(15-22)36-20-35-25)24-19-33(18-21-5-2-1-3-6-21)30-27(24)23-7-4-10-29-16-23/h1-10,15-16,19H,11-14,17-18,20H2/p+1