1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ium-1-yl-ethanone

Systemtic Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ium-1-yl-ethanone Openeye Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ium-1-yl-ethanone CAS Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-pyrrolidin-1-iumyl)ethanone IUPAC Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ium-1-ylethanone Traditional Name: 1-[(5S)-5-(2,3-dimethoxyphenyl)-3-(2-thienyl)-2-pyrazolin-1-yl]-2-pyrrolidin-1-ium-1-yl-ethanone Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C2CC(=NN2C(=O)C[NH+]3CCCC3)C4=CC=CS4

Isomeric SMILES

COC1=CC=CC(=C1OC)[C@@H]2CC(=NN2C(=O)C[NH+]3CCCC3)C4=CC=CS4

InChI

InChI=1S/C21H25N3O3S/c1-26-18-8-5-7-15(21(18)27-2)17-13-16(19-9-6-12-28-19)22-24(17)20(25)14-23-10-3-4-11-23/h5-9,12,17H,3-4,10-11,13-14H2,1-2H3/p+1/t17-/m0/s1