3,5-bis(2-methoxyphenyl)-1H-pyrazole | 1159937-12-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,5-bis(2-methoxyphenyl)-1H-pyrazole
• CAS: 1159937-12-8
• 化学式: C₁₇H₁₆N₂O₂
• mdl: MFCD08552888
• 分子量: 280.326
• InChiKey: IPNGSQDMHLJZCE-UHFFFAOYSA-N

物化性质

• 沸点：
  435.3±35.0 °C(Predicted)
• 密度：
  1.170±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  47.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,5-bis(2-methoxyphenyl)-1H-pyrazole 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 13.0h， 生成 ethyl 2,2-bis(3,5-bis(2-methoxyphenyl)-1H-pyrazol-1-yl)acetate
  参考文献：
  名称：

  Synthesis of new bulky bis(pyrazolyl)methane carboxylate (heteroscorpionate) ligands and their complexes with iron, manganese and nickel

  摘要：

  我们制备了基于双吡唑乙酸基团的三种新的立体要求较高的配体，并合成和表征了与 Fe(II)、Fe(III)、Ni(II) 和 Mn(II) 的配合物。其中包括两种质子化配体和其他十种配合物的单晶 X 射线结构。此外，还建立了一条通向酰胺衍生物的新途径，合成了一系列酰胺衍生物，并研究了它们的配位化学。只有一种金属配合物是由酰胺配体合成的，而且是通过羟胺基团而不是吡唑和羧酸盐供体组结合的。

  DOI：

  10.1039/c2dt31859h
• 作为产物：
  描述：

  1,3-bis(2-methoxyphenyl)propane-1,3-dione 在 一水合肼 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 3,5-bis(2-methoxyphenyl)-1H-pyrazole
  参考文献：
  名称：

  New mononuclear Pd(II) complexes of sterically hindered bispyrazolylmethanes

  摘要：

  Three new palladium(II) complexes incorporating the bispyrazolylmethane core have been synthesised and fully characterised in the solution and solid state. Single crystal X-ray studies revealed almost complete blocking of the upper face of the palladium ion by the substituents at the 3- and 5-positions of the pyrazole rings. Preliminary screening of the complexes for palladium(II) mediated catalysis revealed good catalytic activity for the Heck coupling reaction. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.09.016

文献信息

• Synthesis of 4,4-Difluoro-1H-pyrazole Derivatives
  作者：Graham Sandford、Jessica Breen、Bhairavi Patel、Jonathan Fray

  DOI：10.1055/s-0034-1378915

  日期：——

  Fluorination of 3,5-diarylpyrazole substrates by Selectfluor (TM) in acetonitrile gave 4,4-difluoro-1H-pyrazoles in addition to 4-fluoropyrazole derivatives. The structure of this new class of fluorinated heterocycle was established by X-ray crystallography.
• New mononuclear Pd(II) complexes of sterically hindered bispyrazolylmethanes
  作者：Michael W. Jones、Robert M. Adlington、Jack E. Baldwin、Delphine D. Le Pevelen、Nicolas Smiljanic

  DOI：10.1016/j.ica.2009.09.016

  日期：2010.4

  Three new palladium(II) complexes incorporating the bispyrazolylmethane core have been synthesised and fully characterised in the solution and solid state. Single crystal X-ray studies revealed almost complete blocking of the upper face of the palladium ion by the substituents at the 3- and 5-positions of the pyrazole rings. Preliminary screening of the complexes for palladium(II) mediated catalysis revealed good catalytic activity for the Heck coupling reaction. (C) 2009 Elsevier B.V. All rights reserved.
• Synthesis of new bulky bis(pyrazolyl)methane carboxylate (heteroscorpionate) ligands and their complexes with iron, manganese and nickel
  作者：Michael W. Jones、Jack E. Baldwin、Andrew R. Cowley、Jonathan R. Dilworth、Alexei Karpov、Nicolas Smiljanic、Amber L. Thompson、Robert M. Adlington

  DOI：10.1039/c2dt31859h

  日期：——

  Three new sterically demanding ligands based on the bispyrazolylacetic acid motif have been prepared and complexes with Fe(II), Fe(III), Ni(II) and Mn(II) have been synthesised and characterised. Single crystal X-ray structures are included for two of the ligands in the protonated form and ten other complexes. Additionally, a new general route to amide derivatives has been established, a range of amide derivatives synthesised and their coordination chemistry investigated. Only one metal complex was synthesised from the amide ligands, and was bound via the hydroxylamine groups in preference to the pyrazole and carboxylate donor set.

  我们制备了基于双吡唑乙酸基团的三种新的立体要求较高的配体，并合成和表征了与 Fe(II)、Fe(III)、Ni(II) 和 Mn(II) 的配合物。其中包括两种质子化配体和其他十种配合物的单晶 X 射线结构。此外，还建立了一条通向酰胺衍生物的新途径，合成了一系列酰胺衍生物，并研究了它们的配位化学。只有一种金属配合物是由酰胺配体合成的，而且是通过羟胺基团而不是吡唑和羧酸盐供体组结合的。