1,5-dimethyl-2-phenyl-4-[[(3S)-3-(3-propan-2-yloxyphenyl)carbonylpiperidin-1-ium-1-yl]methyl]pyrazol-3-one

Systemtic Name: 1,5-dimethyl-2-phenyl-4-[[(3S)-3-(3-propan-2-yloxyphenyl)carbonylpiperidin-1-ium-1-yl]methyl]pyrazol-3-one Openeye Name: 4-[[(3S)-3-(3-isopropoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one CAS Name: 1,5-dimethyl-4-[[(3S)-3-[oxo-(3-propan-2-yloxyphenyl)methyl]-1-piperidin-1-iumyl]methyl]-2-phenyl-3-pyrazolone IUPAC Name: 1,5-dimethyl-2-phenyl-4-[[(3S)-3-(3-propan-2-yloxybenzoyl)piperidin-1-ium-1-yl]methyl]pyrazol-3-one Traditional Name: 4-[[(3S)-3-(3-isopropoxybenzoyl)piperidin-1-ium-1-yl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one Formula: C27H34N3O3+ MolecularWeight: 448.57716

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C[NH+]3CCCC(C3)C(=O)C4=CC(=CC=C4)OC(C)C

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C[NH+]3CCC[C@@H](C3)C(=O)C4=CC(=CC=C4)OC(C)C

InChI

InChI=1S/C27H33N3O3/c1-19(2)33-24-14-8-10-21(16-24)26(31)22-11-9-15-29(17-22)18-25-20(3)28(4)30(27(25)32)23-12-6-5-7-13-23/h5-8,10,12-14,16,19,22H,9,11,15,17-18H2,1-4H3/p+1/t22-/m0/s1