ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(4-oxidanylpiperidin-1-ium-1-yl)methyl]pyrazole-4-carboxylate

Systemtic Name: ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(4-oxidanylpiperidin-1-ium-1-yl)methyl]pyrazole-4-carboxylate Openeye Name: ethyl 5-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-1-[4-(4-methoxyphenyl)thiazol-2-yl]pyrazole-4-carboxylate CAS Name: 5-[(4-hydroxy-1-piperidin-1-iumyl)methyl]-1-[4-(4-methoxyphenyl)-2-thiazolyl]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate Traditional Name: 5-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-1-[4-(4-methoxyphenyl)thiazol-2-yl]pyrazole-4-carboxylic acid ethyl ester Formula: C22H27N4O4S+ MolecularWeight: 443.53918

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C2=NC(=CS2)C3=CC=C(C=C3)OC)C[NH+]4CCC(CC4)O

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C2=NC(=CS2)C3=CC=C(C=C3)OC)C[NH+]4CCC(CC4)O

InChI

InChI=1S/C22H26N4O4S/c1-3-30-21(28)18-12-23-26(20(18)13-25-10-8-16(27)9-11-25)22-24-19(14-31-22)15-4-6-17(29-2)7-5-15/h4-7,12,14,16,27H,3,8-11,13H2,1-2H3/p+1