ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate

Systemtic Name: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate Openeye Name: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-phenyl-1-piperazin-1-iumyl)methyl]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylic acid ethyl ester Formula: C25H29N4O4+ MolecularWeight: 449.52216

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C2=CC3=C(C=C2)OCCO3)C[NH+]4CCN(CC4)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC3=C(C=C2)OCCO3)C[NH+]4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C25H28N4O4/c1-2-31-25(30)21-17-26-29(20-8-9-23-24(16-20)33-15-14-32-23)22(21)18-27-10-12-28(13-11-27)19-6-4-3-5-7-19/h3-9,16-17H,2,10-15,18H2,1H3/p+1