ethyl 4-[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylate Openeye Name: ethyl 4-[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylate CAS Name: 4-[4-[5-[(3-methyl-1-oxobutyl)amino]-1-pyrazolyl]-1-piperidin-1-iumyl]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[4-[5-(3-methylbutanoylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylate Traditional Name: 4-[4-[5-(isovalerylamino)pyrazol-1-yl]piperidin-1-ium-1-yl]piperidine-1-carboxylic acid ethyl ester Formula: C21H36N5O3+ MolecularWeight: 406.54224

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)CC(C)C

Isomeric SMILES

CCOC(=O)N1CCC(CC1)[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)CC(C)C

InChI

InChI=1S/C21H35N5O3/c1-4-29-21(28)25-13-6-17(7-14-25)24-11-8-18(9-12-24)26-19(5-10-22-26)23-20(27)15-16(2)3/h5,10,16-18H,4,6-9,11-15H2,1-3H3,(H,23,27)/p+1