1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-yl-propan-1-one

Systemtic Name: 1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-yl-propan-1-one Openeye Name: 1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-yl-propan-1-one CAS Name: 1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-(1-pyrrolidin-1-iumyl)-1-propanone IUPAC Name: 1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one Traditional Name: 1-[(5S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-2-pyrazolin-1-yl]-3-pyrrolidin-1-ium-1-yl-propan-1-one Formula: C23H27BrN3O2+ MolecularWeight: 457.38338

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CC(=NN2C(=O)CC[NH+]3CCCC3)C4=CC=C(C=C4)Br

Isomeric SMILES

COC1=CC=C(C=C1)[C@@H]2CC(=NN2C(=O)CC[NH+]3CCCC3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C23H26BrN3O2/c1-29-20-10-6-18(7-11-20)22-16-21(17-4-8-19(24)9-5-17)25-27(22)23(28)12-15-26-13-2-3-14-26/h4-11,22H,2-3,12-16H2,1H3/p+1/t22-/m0/s1