CAS 957513-33-6

Methyl 4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoate

Description:

Methyl 4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoate, identified by its CAS number 957513-33-6, is an organic compound characterized by its ester functional group and the presence of a nitro-substituted pyrazole moiety. This compound typically exhibits a molecular structure that includes a methyl ester group attached to a benzoate ring, which is further substituted with a 3-nitro-1H-pyrazol-1-yl group. The presence of the nitro group contributes to its potential reactivity and may influence its electronic properties, making it of interest in various chemical applications, including medicinal chemistry and agrochemicals. The compound is likely to be a solid at room temperature, with moderate solubility in organic solvents, and may exhibit specific biological activities due to its unique structural features. Its synthesis and characterization would involve standard organic chemistry techniques, and it may be studied for its potential applications in drug development or as a chemical intermediate. Safety and handling precautions should be observed due to the presence of the nitro group, which can impart explosive properties under certain conditions.

Formula: C₁₂H₁₁N₃O₄

InChI: InChI=1S/C12H11N3O4/c1-19-12(16)10-4-2-9(3-5-10)8-14-7-6-11(13-14)15(17)18/h2-7H,8H2,1H3

InChI key: InChIKey=SGYDPBABHWTHNA-UHFFFAOYSA-N

SMILES: C(N1N=C(N(=O)=O)C=C1)C2=CC=C(C(OC)=O)C=C2

Synonyms:

• Methyl 4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoate
• 4-[(3-Nitropyrazol-1-yl)methyl]benzoic acid methyl ester
• Benzoic acid, 4-[(3-nitro-1H-pyrazol-1-yl)methyl]-, methyl ester
• 4-(3-Nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester