3-[[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

Systemtic Name: 3-[[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid Openeye Name: 3-[[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid CAS Name: 3-[[4-nitro-3-(trifluoromethyl)-1-pyrazolyl]methyl]benzoic acid IUPAC Name: 3-[[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid Traditional Name: 3-[[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid Formula: C12H8F3N3O4 MolecularWeight: 315.20483

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CN2C=C(C(=N2)C(F)(F)F)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CN2C=C(C(=N2)C(F)(F)F)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C12H8F3N3O4/c13-12(14,15)10-9(18(21)22)6-17(16-10)5-7-2-1-3-8(4-7)11(19)20/h1-4,6H,5H2,(H,19,20)