3-methyl-5-[(3S)-3-methylpiperidin-1-ium-1-yl]-1-phenyl-pyrazole-4-carboxylate

Systemtic Name: 3-methyl-5-[(3S)-3-methylpiperidin-1-ium-1-yl]-1-phenyl-pyrazole-4-carboxylate Openeye Name: 3-methyl-5-[(3S)-3-methylpiperidin-1-ium-1-yl]-1-phenyl-pyrazole-4-carboxylate CAS Name: 3-methyl-5-[(3S)-3-methyl-1-piperidin-1-iumyl]-1-phenyl-4-pyrazolecarboxylate IUPAC Name: 3-methyl-5-[(3S)-3-methylpiperidin-1-ium-1-yl]-1-phenylpyrazole-4-carboxylate Traditional Name: 3-methyl-5-[(3S)-3-methylpiperidin-1-ium-1-yl]-1-phenyl-pyrazole-4-carboxylate Formula: C17H21N3O2 MolecularWeight: 299.36754

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)C2=C(C(=NN2C3=CC=CC=C3)C)C(=O)[O-]

Isomeric SMILES

C[C@H]1CCC[NH+](C1)C2=C(C(=NN2C3=CC=CC=C3)C)C(=O)[O-]

InChI

InChI=1S/C17H21N3O2/c1-12-7-6-10-19(11-12)16-15(17(21)22)13(2)18-20(16)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,21,22)/t12-/m0/s1