[3-(3,4-dimethylphenyl)-1-phenyl-pyrazol-4-yl]-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-1-yl]methanone

Systemtic Name: [3-(3,4-dimethylphenyl)-1-phenyl-pyrazol-4-yl]-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-1-yl]methanone Openeye Name: [3-(3,4-dimethylphenyl)-1-phenyl-pyrazol-4-yl]-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-1-yl]methanone CAS Name: [3-(3,4-dimethylphenyl)-1-phenyl-4-pyrazolyl]-[4-[2-(1-pyrrolidin-1-iumyl)ethyl]-1-piperazinyl]methanone IUPAC Name: [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazin-1-yl]methanone Traditional Name: [3-(3,4-dimethylphenyl)-1-phenyl-pyrazol-4-yl]-[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazino]methanone Formula: C28H36N5O+ MolecularWeight: 458.61834

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NN(C=C2C(=O)N3CCN(CC3)CC[NH+]4CCCC4)C5=CC=CC=C5)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C=C2C(=O)N3CCN(CC3)CC[NH+]4CCCC4)C5=CC=CC=C5)C

InChI

InChI=1S/C28H35N5O/c1-22-10-11-24(20-23(22)2)27-26(21-33(29-27)25-8-4-3-5-9-25)28(34)32-18-16-31(17-19-32)15-14-30-12-6-7-13-30/h3-5,8-11,20-21H,6-7,12-19H2,1-2H3/p+1