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

Base Information

• Chemical Name: Methyl 4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoate
• CAS No.: 957513-33-6
• Molecular Formula: C₁₂H₁₁N₃O₄
• Molecular Weight: 261.237
• DSSTox Substance ID: DTXSID701229555

Synonyms:Methyl 4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoate;957513-33-6;methyl 4-[(3-nitropyrazol-1-yl)methyl]benzoate;Methyl 4-((3-nitro-1H-pyrazol-1-yl)methyl)benzoate;methyl 4-({3-nitro-1H-pyrazol-1-yl}methyl)benzoate;Oprea1_729774;SCHEMBL185087;4-(3-Nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester;DTXSID701229555;MFCD01858640;STK298444;AKOS000304139;AKOS005428826;AKOS037478448;CS-0301904;EN300-227856;AK-968/14002463;SR-01000324745;Methyl4-((3-nitro-1H-pyrazol-1-yl)methyl)benzoate;SR-01000324745-1;Methyl 4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoate #;Benzoic acid, 4-(3-nitro-1-pyrazolylmethyl)-, methyl ester

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

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 261.07495584
• Heavy Atom Count: 19
• Complexity: 336

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)CN2C=CC(=N2)[N+](=O)[O-]

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

There total 2 articles about Methyl 4-[(3-nitro-1H-pyrazol-1-yl)methyl]benzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 44.0%

Methyl 4-(bromomethyl)benzoate (2417-72-3) → 4-(3-nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester (957513-33-6)

Guidance literature:

3-nitro-1H-pyrazole; With sodium hydride; In N,N-dimethyl-formamide; for 0.416667h;

Methyl 4-(bromomethyl)benzoate; In N,N-dimethyl-formamide; at 0 ℃; for 0.333333h;

Reference yield: 44.0%

Methyl 4-(bromomethyl)benzoate (2417-72-3) + 3-nitro-1H-pyrazole (26621-44-3) → 4-(3-nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester (957513-33-6)

Guidance literature:

3-nitro-1H-pyrazole; With sodium hydride; In N,N-dimethyl-formamide; for 0.416667h;

Methyl 4-(bromomethyl)benzoate; In N,N-dimethyl-formamide; at 0 ℃; for 0.333333h;

Reference yield: 55.0%

4-(3-nitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester (957513-33-6) → 4-(3-amino-pyrazol-1-ylmethyl)-benzoic acid methyl ester (1003012-19-8)

Guidance literature:

With hydrazine; nickel; In methanol; water; ethyl acetate; for 0.5h;

upstream raw materials:

Methyl 4-(bromomethyl)benzoate

3-nitro-1H-pyrazole

Downstream raw materials:

4-(3-amino-pyrazol-1-ylmethyl)-benzoic acid methyl ester

(E)-4-{3-[2-(3-chloro-4-methanesulfonyl-phenyl)-2-cyclopentyloxyimino-acetylamino]-pyrazol-1-ylmethyl}-benzoic acid methyl ester

(E)-4-{3-[2-(3-chloro-4-methanesulfonyl-phenyl)-2-cyclopentyloxyimino-acetylamino]-pyrazol-1-ylmethyl}-benzamide

C₂₅H₂₄Cl₂N₄O₅S

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