2-[5-azanyl-3-(morpholin-4-ium-4-ylmethyl)-4-phenyl-pyrazol-1-yl]benzoate

Systemtic Name: 2-[5-azanyl-3-(morpholin-4-ium-4-ylmethyl)-4-phenyl-pyrazol-1-yl]benzoate Openeye Name: 2-[5-amino-3-(morpholin-4-ium-4-ylmethyl)-4-phenyl-pyrazol-1-yl]benzoate CAS Name: 2-[5-amino-3-(4-morpholin-4-iumylmethyl)-4-phenyl-1-pyrazolyl]benzoate IUPAC Name: 2-[5-amino-3-(morpholin-4-ium-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoate Traditional Name: 2-[5-amino-3-(morpholin-4-ium-4-ylmethyl)-4-phenyl-pyrazol-1-yl]benzoate Formula: C21H22N4O3 MolecularWeight: 378.42438

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CC2=NN(C(=C2C3=CC=CC=C3)N)C4=CC=CC=C4C(=O)[O-]

Isomeric SMILES

C1COCC[NH+]1CC2=NN(C(=C2C3=CC=CC=C3)N)C4=CC=CC=C4C(=O)[O-]

InChI

InChI=1S/C21H22N4O3/c22-20-19(15-6-2-1-3-7-15)17(14-24-10-12-28-13-11-24)23-25(20)18-9-5-4-8-16(18)21(26)27/h1-9H,10-14,22H2,(H,26,27)