(2S)-2-[4-(1-butyl-5-chloranyl-3-methyl-pyrazol-4-yl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanamide

Systemtic Name: (2S)-2-[4-(1-butyl-5-chloranyl-3-methyl-pyrazol-4-yl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanamide Openeye Name: (2S)-2-[4-(1-butyl-5-chloro-3-methyl-pyrazole-4-carbonyl)piperazin-1-ium-1-yl]-2-phenyl-acetamide CAS Name: (2S)-2-[4-[(1-butyl-5-chloro-3-methyl-4-pyrazolyl)-oxomethyl]-1-piperazin-1-iumyl]-2-phenylacetamide IUPAC Name: (2S)-2-[4-(1-butyl-5-chloro-3-methylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]-2-phenylacetamide Traditional Name: (2S)-2-[4-(1-butyl-5-chloro-3-methyl-pyrazole-4-carbonyl)piperazin-1-ium-1-yl]-2-phenyl-acetamide Formula: C21H29ClN5O2+ MolecularWeight: 418.94026

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C(=N1)C)C(=O)N2CC[NH+](CC2)C(C3=CC=CC=C3)C(=O)N)Cl

Isomeric SMILES

CCCCN1C(=C(C(=N1)C)C(=O)N2CC[NH+](CC2)[C@@H](C3=CC=CC=C3)C(=O)N)Cl

InChI

InChI=1S/C21H28ClN5O2/c1-3-4-10-27-19(22)17(15(2)24-27)21(29)26-13-11-25(12-14-26)18(20(23)28)16-8-6-5-7-9-16/h5-9,18H,3-4,10-14H2,1-2H3,(H2,23,28)/p+1/t18-/m0/s1