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

Systemtic Name: 5-[5-azanyl-3-(morpholin-4-ium-4-ylmethyl)-4-phenyl-pyrazol-1-yl]-2-chloranyl-benzoate Openeye Name: 5-[5-amino-3-(morpholin-4-ium-4-ylmethyl)-4-phenyl-pyrazol-1-yl]-2-chloro-benzoate CAS Name: 5-[5-amino-3-(4-morpholin-4-iumylmethyl)-4-phenyl-1-pyrazolyl]-2-chlorobenzoate IUPAC Name: 5-[5-amino-3-(morpholin-4-ium-4-ylmethyl)-4-phenylpyrazol-1-yl]-2-chlorobenzoate Traditional Name: 5-[5-amino-3-(morpholin-4-ium-4-ylmethyl)-4-phenyl-pyrazol-1-yl]-2-chloro-benzoate Formula: C21H21ClN4O3 MolecularWeight: 412.86944

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN4O3/c22-17-7-6-15(12-16(17)21(27)28)26-20(23)19(14-4-2-1-3-5-14)18(24-26)13-25-8-10-29-11-9-25/h1-7,12H,8-11,13,23H2,(H,27,28)