ethyl 1-(2,4-dimethylphenyl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate

Systemtic Name: ethyl 1-(2,4-dimethylphenyl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate Openeye Name: ethyl 1-(2,4-dimethylphenyl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate CAS Name: 1-(2,4-dimethylphenyl)-5-[(4-phenyl-1-piperazin-1-iumyl)methyl]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-(2,4-dimethylphenyl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylate Traditional Name: 1-(2,4-dimethylphenyl)-5-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrazole-4-carboxylic acid ethyl ester Formula: C25H31N4O2+ MolecularWeight: 419.53924

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)C)C)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C25H30N4O2/c1-4-31-25(30)22-17-26-29(23-11-10-19(2)16-20(23)3)24(22)18-27-12-14-28(15-13-27)21-8-6-5-7-9-21/h5-11,16-17H,4,12-15,18H2,1-3H3/p+1