4-((1,3-dipheny-1H-pyrazole-4-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-((1,3-dipheny-1H-pyrazole-4-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
• 英文别名: 4-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one；4-[(1,3-Diphenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
• 化学式: C₂₆H₂₀N₄O
• mdl: MFCD00620623
• 分子量: 404.471
• InChiKey: UYCZWLZXXABFBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  50.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1,3-二苯-1H-吡唑-4-甲醛 在 哌啶 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 0.58h， 生成 4-((1,3-dipheny-1H-pyrazole-4-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
  参考文献：
  名称：

  El-Emary; Bakhite, Pharmazie, 1999, vol. 54, # 2, p. 106 - 111

  摘要：

  DOI：

文献信息

• Efficient ecofriendly synthesis of pyrazole acryloyl analogs by amino acid catalysis
  作者：Faryal Chaudhry、Nadia Asif、Syed Salman Shafqat、Amir Azam Khan、Munawar Ali Munawar、Misbahul Ain Khan

  DOI：10.1080/00397911.2016.1164863

  日期：2016.4.17

  effective green approach of Knoevenagel condensation and arylidene formation with the substrates involves pyrazole-3-carbaldehydes and active methylenes under catalytic action of glycine (the simplest amino acid) in dimethylsulfoxide. These reactions were successfully carried out at room temperature. GRAPHICAL ABSTRACT

  摘要 Knoevenagel 缩合和亚芳基与底物形成的一种简单有效的绿色方法涉及在二甲基亚砜中甘氨酸（最简单的氨基酸）的催化作用下，吡唑-3-甲醛和活性亚甲基。这些反应在室温下成功进行。图形概要
• Sulfamic acid as a green, reusable catalyst for stepwise, tandem & one-pot solvent-free synthesis of pyrazole derivatives
  作者：Veera Swamy Konkala、Pramod Kumar Dubey

  DOI：10.1016/j.cclet.2017.02.005

  日期：2017.7

  Abstract Sulfamic acid (SA) is a bi-functional, cost-effective and reusable green catalyst for the synthesis of 4-(pyrazol-4-yl)methylenepyrazol-5(4 H )-one derivatives by one-pot, three-component condensation of pyrazol-4-carbaxaldehydes, β -ketoesters and phenyl hydrazine (Route-I). In addition to this method, another simple condensation of pyrazol-4-carbaxaldehydes with pyrazolone in the presence

  摘要氨基磺酸（SA）是一种双功能，经济高效且可重复使用的绿色催化剂，用于通过一锅，三组分合成4-（吡唑-4-基）亚甲基吡唑-5（4 H）-一衍生物。吡唑-4-氨基甲醛，β-酮酸酯和苯基肼的缩合反应（路线Ⅰ）。除此方法外，还报道了在无溶剂条件下，在SA的存在下，吡唑-4-氨基甲醛与吡唑酮的另一种简单缩合反应，收率很高。这些方案的优点是条件温和，无水后处理，收率高，催化剂容易获得，无需色谱分离和廉价的固体酸催化剂。此外，SA可以循环使用五次而不会失去其催化活性。
• Pyrazole based solid state emissive NLOphores with TICT characteristics: Synthesis, DFT and TDDFT studies
  作者：Sandip K. Lanke、Nagaiyan Sekar

  DOI：10.1016/j.dyepig.2015.11.014

  日期：2016.3

  A series of pyrazole based D-pi-A derivatives with large stokes shift have been synthesized from 1,3-dipheny-1H-pyrazole-3-carbaldehyde by reacting with a series of active methylenes and characterized by spectroscopic analysis. The synthesized dyes show blue to red solid state emissions in the range of 441 -604 nm. All the pyrazole dyes, except dye 2.3.6.4-((1,3-dipheny-1H-pyrazole-4-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one, display solid state emission characteristics. Experimental absorption and emission wavelengths measured for all the synthesized dyes are in good agreement with those predicted using the Time-Dependent Density Functional Theory. In this paper, the static first, second hyperpolarizability and its related properties estimated for pyrazole based "push-pull" dyes using B3LYP functional with 6-311G(d) basis sets. We have performed experimental calculation to determine the first hyperpolarizability using solvatochromic shift method. These dyes show high first hyperpolarizability in the range of 39.96-296.35 x 10(-30) esu by theoretical method and 35.8 -302 x 10(-30) esu by solvatochromic shift method. (C) 2015 Elsevier Ltd. All rights reserved.