3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate

Systemtic Name: 3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate Openeye Name: 3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate CAS Name: 3-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]benzoate IUPAC Name: 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate Traditional Name: 3-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate Formula: C13H12N3O4- MolecularWeight: 274.25208

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC(=C2)C(=O)[O-])C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC(=C2)C(=O)[O-])C)[N+](=O)[O-]

InChI

InChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)/p-1