ethyl 1-methyl-5-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamoyl]pyrazole-3-carboxylate

Systemtic Name: ethyl 1-methyl-5-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamoyl]pyrazole-3-carboxylate Openeye Name: ethyl 1-methyl-5-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamoyl]pyrazole-3-carboxylate CAS Name: 1-methyl-5-[oxo-[4-(1-piperidin-1-iumylmethyl)anilino]methyl]-3-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-methyl-5-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamoyl]pyrazole-3-carboxylate Traditional Name: 1-methyl-5-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamoyl]pyrazole-3-carboxylic acid ethyl ester Formula: C20H27N4O3+ MolecularWeight: 371.45338

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)C[NH+]3CCCCC3)C

Isomeric SMILES

CCOC(=O)C1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)C[NH+]3CCCCC3)C

InChI

InChI=1S/C20H26N4O3/c1-3-27-20(26)17-13-18(23(2)22-17)19(25)21-16-9-7-15(8-10-16)14-24-11-5-4-6-12-24/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,25)/p+1