1,5,5'-trimethyl-1H,1'H-3,3'-bipyrazole | 882811-33-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,5,5'-trimethyl-1H,1'H-3,3'-bipyrazole
• 英文别名: 1,5,5′-trimethyl-1H,1′H-3,3′-bipyrazole；1,5-dimethyl-3-(5-methyl-1H-pyrazol-3-yl)pyrazole
• CAS: 882811-33-8
• 化学式: C₉H₁₂N₄
• 分子量: 176.221
• InChiKey: GZPUGPFPJBTSLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,5,5'-trimethyl-1H,1'H-3,3'-bipyrazole 在 lithium aluminium tetrahydride 、 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 生成 2-(1',5,5'-trimethyl-1H,1'H-[3,3'-bipyrazol]-1-yl)ethan-1-ol
  参考文献：
  名称：

  Attayibat, Ahmed; Radi, Smaail; Lekchiri, Yahya, Journal of Chemical Research, 2006, # 10, p. 655 - 657

  摘要：

  DOI：
• 作为产物：
  描述：

  在 一水合肼 作用下， 以 乙醇 为溶剂， 以90%的产率得到1,5,5'-trimethyl-1H,1'H-3,3'-bipyrazole
  参考文献：
  名称：

  Cu(II) and Mn(II) coordination complexes constructed by C linked bispyrazoles: Effect of anions and hydrogen bonding on the self assembly process

  摘要：

  The reaction of 1,5,5'-trimethyl-1H,1'H-3,3'-bipyrazole (Hbpz) with copper and manganese salts (Cu(BF4)(2)center dot 6H(2)O, MnCl2 center dot 4H(2)O and Mn(NCS)(2)) leads to the formation of three mononuclear coordination complexes [Cu(Hbpz)(3)](BF4)(2) (1), [Mn(Hbpz)(2)Cl-2]center dot CH3CN (2) and [Mn(Hbpz)(2)(NCS)(2)]center dot Et2O (3). These compounds have been characterized using single crystal X-ray diffraction and infrared spectroscopy. The single crystal structures of 1, 2 and 3 are discussed in the context of the effect of hydrogen bonding functionalities and counter anions on the supramolecular structural diversities observed in these new coordination complexes.

  DOI：

  10.1016/j.ica.2018.06.041

文献信息

• Mitigation effect of novel bipyrazole ligand and its copper complex on the corrosion behavior of steel in HCl: Combined experimental and computational studies
  作者：A. Radi、B. El Mahi、A. Aouniti、M. El Massoudi、S. Radi、M. Kaddouri、T. Chelfi、A. Jmiai、A. El Asri、B. Hammouti、I. Warad、A. Guenbour、A. Zarrouk

  DOI：10.1016/j.cplett.2022.139532

  日期：2022.5

  and its complex copper [Cu (Hbpz)3] (BF4)2] (C1) towards mild steel (MS) corrosion in HCl solution was studied at various concentrations and temperatures using weight loss (WL) potentiodynamic polarization curves (PPC), electrochemical impedance spectroscopy (EIS), scanning electron microscope (SEM), and energy-dispersive X-ray spectroscopy (EDS) methods, UV–vis spectroscopy and computational approach

  联吡唑化合物(L 1 )及其络合物铜[Cu (Hbpz) 3 ] (BF 4 ) 2 ] (C 1 )的抑制能力) 使用失重 (WL) 动电位极化曲线 (PPC)、电化学阻抗谱 (EIS)、扫描电子显微镜 (SEM) 和能量色散 X 在不同浓度和温度下研究了在 HCl 溶液中对低碳钢 (MS) 腐蚀的影响射线光谱 (EDS) 方法、紫外-可见光谱和计算方法。极化结果表明这些化合物是混合型的。EDS、SEM 和紫外可见结果证明了两种分子在 MS 表面的吸附。发现两种化合物的吸附都遵循朗缪尔吸附等温线。密度泛函理论 (DFT) 和蒙特卡罗模拟 (MC)) 支持实验结果。
• Attayibat, Ahmed; Radi, Smaail; Lekchiri, Yahya, Journal of Chemical Research, 2006, # 10, p. 655 - 657
  作者：Attayibat, Ahmed、Radi, Smaail、Lekchiri, Yahya、Ramdani, Abdelkrim、Hacht, Brahim、Morcellet, Michel、Bacquet, Maryse、Willai, Stephanie

  DOI：——

  日期：——
• Cu(II) and Mn(II) coordination complexes constructed by C linked bispyrazoles: Effect of anions and hydrogen bonding on the self assembly process
  作者：Mohamed El-Massaoudi、Smaail Radi、Yahia N. Mabkhot、Salim S. Al–Showiman、Hazem A. Ghabbour、Marilena Ferbinteanu、N.N. Adarsh、Yann Garcia

  DOI：10.1016/j.ica.2018.06.041

  日期：2018.10

  The reaction of 1,5,5'-trimethyl-1H,1'H-3,3'-bipyrazole (Hbpz) with copper and manganese salts (Cu(BF4)(2)center dot 6H(2)O, MnCl2 center dot 4H(2)O and Mn(NCS)(2)) leads to the formation of three mononuclear coordination complexes [Cu(Hbpz)(3)](BF4)(2) (1), [Mn(Hbpz)(2)Cl-2]center dot CH3CN (2) and [Mn(Hbpz)(2)(NCS)(2)]center dot Et2O (3). These compounds have been characterized using single crystal X-ray diffraction and infrared spectroscopy. The single crystal structures of 1, 2 and 3 are discussed in the context of the effect of hydrogen bonding functionalities and counter anions on the supramolecular structural diversities observed in these new coordination complexes.