4-异丁酰基-1-苯基-3-甲基吡唑-5-酮 | 147663-44-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 中文名称: 4-异丁酰基-1-苯基-3-甲基吡唑-5-酮
• 英文名称: 4-isobutyryl-3-methyl-1-phenyl-2-pyrazolin-5-one
• 英文别名: 1-phenyl-3-methyl-4-(isobutyryl)-5-pyrazolone；4-Isobutyryl-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one；5-methyl-4-(2-methylpropanoyl)-2-phenyl-4H-pyrazol-3-one
• CAS: 147663-44-3
• 化学式: C₁₄H₁₆N₂O₂
• 分子量: 244.293
• InChiKey: DKLVGYZHJFBJRP-UHFFFAOYSA-N

物化性质

• 密度：
  1.17±0.1 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  49.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-异丁酰基-1-苯基-3-甲基吡唑-5-酮 以 乙醇 、 正己烷 、 甲苯 为溶剂， 反应 36.0h， 生成 [Zn((4Z)-4-{[2-(dimethylamino)ethylamino](isopropyl)-methylene}-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one)₂]
  参考文献：
  名称：

  带有NNO-三齿酮化配体的镁和锌配合物：丙交酯开环聚合中的合成，结构和催化†

  摘要：

  一系列的镁和锌配合物，[（L 1–3）2 M 2（μ-OBn）2 ]（M = Mg（1–3），Zn（4–6）），是通过以下反应合成的NNO三齿酮化配体（L 1–3 -H）和化学计量的Mg n Bu 2（或ZnEt 2）和BnOH。此外，这些酮化配体（L 1–4 -H）与一半当量的Mg n Bu 2（或ZnEt 2）在甲苯中的反应提供[M（L 1–4）2 ]（M = Mg（7 –10），锌（11–14）），收成好。所有这些络合物均已通过NMR光谱和元素分析充分表征，[[（L 1）2 Mg 2（μ-OBn）2 ]（1），[（L 3）2 Mg 2（μ- OBn）2 ]（3），[（L 1）2 Zn 2（μ-OBn）2 ]（4），[Mg（L 1）2 ]（7），[Zn（L 1）2 ]（11）和[Zn（L 4）2 ]（14）已通过X射线晶体学研究得到进一步证实。X射线衍射研究显示，复合物1，3和4分别在

  DOI：

  10.1039/c8dt00888d
• 作为产物：
  描述：

  异丁酰氯 、 依达拉奉 在 calcium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 生成 4-异丁酰基-1-苯基-3-甲基吡唑-5-酮
  参考文献：
  名称：

  仿生腙的中性二氧钒 (V) 配合物 具有生物无机和药用相关性的 ONO 供体配体：通过空气氧化双（乙酰丙酮-纳托）氧钒 (IV) 合成、表征、生物活性和 3D 分子建模

  摘要：

  10) 通过空气氧化 2-3 天产生组成为 [VO 2 (L)(H 2 O)] · H 2 O 的二氧钒 (V) 配合物。如此获得的化合物基于元素分析、热重分析、钒测定、红外、电子、51 V NMR、1 H NMR 和质谱研究。还针对代表性化合物之一 [VO 2 (ampph-in)(H 2 O)] ( 3 ) 进行了键长和键角的 3D 分子建模和分析。

  DOI：

  10.1016/j.molstruc.2006.09.022

文献信息

• Photoluminescence and electroluminescence properties of three ternary lutetium complexes
  作者：Hao Xin、Mei Shi、Fu You Li、Min Guan、De Qing Gao、Chun Hui Huang、Kurash Ibrahim、Feng Qin Liu

  DOI：10.1039/b304451c

  日期：——

  Three lutetium complexes, Lu(PMIP)3(TPPO)2 (A), Lu(PMIP)3Bipy (B) and Lu(PMIP)3Phen (C) (where PMIP, TPPO, Bipy and Phen stand for 1-phenyl-3-methyl-4-isobutyryl-5-pyrazolone, triphenylphosphinoxide, 2,2′-bipyridine and 1,10-phenanthroline, respectively), were synthesized and complex A was characterized by single-crystal X-ray diffraction analysis. Complex A was found to crystallize in the P21/n (14) space group. The photoluminescence spectra of the complexes reveal that all the complexes have a similar spectrum peaking near 440 nm; however, the intensity of the spectrum of complex A is about 100 times higher than that of the other two complexes. When these complexes were utilized to prepare light-emitting devices, that with complex A gave a blue light, originating from this complex, with the highest brightness of 119 cd m−2 at an applied voltage of 19 V, while the same configuration devices using the other two complexes exhibited green light peaking at 512 nm, which arises from exciplexes formed at the interface of TPD and the corresponding lutetium complex. A maximum luminance of 1010 cd m−2 at 16 V from the exciplex was obtained with the highest power efficiency of 0.13 lm W−1 at 9 V and a turn-on voltage as low as 3 V for the device with a (ITO)/TPD(10 nm)/B(50 nm)/BCP(20 nm)/AlQ(40 nm)/Mg0.9Ag0.1(100 nm)/Ag (100 nm) configuration.

  合成了三种镥配合物：Lu(PMIP)3(TPPO)2 (A)、Lu(PMIP)3Bipy (B)和Lu(PMIP)3Phen (C)，其中PMIP、TPPO、Bipy和Phen分别代表1-苯基-3-甲基-4-异丁酰-5-吡唑啉酮、三苯膦氧化物、2,2'-联吡啶和1,10-菲咯啉，并通过单晶X射线衍射分析对配合物A进行了表征。配合物A被发现结晶于P21/n (14)空间群。这些配合物的发光光谱显示它们都具有类似的谱峰，峰值接近440 nm，但是配合物A的发光强度比其他两种配合物高出约100倍。当这些配合物被用于制备发光器件时，使用配合物A的器件发出源于该配合物的蓝光，最高亮度为119 cd m−2，施加电压为19 V；而使用其他两种配合物的相同配置器件发出峰值为512 nm的绿光，这是由于TPD与相应镥配合物界面形成的激基复合物产生的。使用(ITO)/TPD(10 nm)/B(50 nm)/BCP(20 nm)/AlQ(40 nm)/Mg0.9Ag0.1(100 nm)/Ag (100 nm)配置的器件，从激基复合物获得了最大亮度1010 cd m−2（16 V时），最高功率效率为0.13 lm W−1（9 V时），开启电压仅为3 V。
• Zirconium and hafnium complexes bearing pyrrolidine derived salalen-type {ONNO} ligands and their application for ring-opening polymerization of lactides
  作者：Yu-Lai Duan、Zhi-Jian Hu、Bo-Qun Yang、Fei-Fei Ding、Wei Wang、Yong Huang、Ying Yang

  DOI：10.1039/c7dt02113e

  日期：——

  determination revealed that these complexes were analogous mononuclear species and had a similar structure in which the metal centers were six-coordinated to two oxygen atoms and two nitrogen atoms of one ligand and two oxygen atoms of two isopropoxy groups. All of these complexes efficiently initialized the ring-opening polymerization of lactides to afford polymers with controlled molecular weight and narrow

  吡咯烷衍生的Salalen型ONNO}配体（S）-L 1–3 -H 2与1当量的反应。在乙醚中的M（O i Pr）4（HO i Pr）（M = Zr或Hf）得到配合物[L 1-3 M（O i Pr）2 ]（L = L 1，M = Zr（1）； L ＝ L 2，M ＝ Zr（2），Hf（3）； L ＝ L 3，M ＝ Zr（4），Hf（5））。所有这些配合物均通过NMR光谱，元素分析和单晶X射线分析得到了很好的表征（对于配合物而言）1和3-5。X射线结构测定表明，这些配合物是类似的单核种，并且具有相似的结构，其中金属中心与一个配体的两个氧原子和两个氮原子六配位，以及两个异丙氧基的两个氧原子。所有这些络合物均有效地引发了丙交酯的开环聚合反应，从而提供了分子量可控且多分散性较窄的聚合物。此外，配合物1-5催化rac-丙交酯的开环聚合反应可在溶液中（P m = 0.74-0.80）和在熔融条件下（P
• Pyrazolone lanthanide complexes
  申请人：——

  公开号：US20040027821A1

  公开（公告）日：2004-02-12

  Photoluminescent compounds are described having no-ligand. These have formula (I) in which Ln represents a lanthanide ion, each of X, Y, and Z, which may be the same or different, represents hydrogne, an optionally substituted aromatic group or an optionally substituted aliphatic or cycloaliphatic group, such that at least one of X, Y and Z represents a said aromatic group which is conjugated with the pyrazolone ring system and such that when X or Y represents a said group, said group can optionally be attached via a hetero atom. These compounds possess useful electroluminescent properties such that they can be used in electroluminescent devices.

  本文描述了无配体的荧光化合物，其化学式为（I），其中Ln代表镧系离子，X、Y和Z分别表示氢原子、可选取代的芳香基团或可选取代的脂肪族或环状脂肪族基团，其中至少一个X、Y或Z代表与吡唑酮环系统共轭的芳香基团，且当X或Y代表该基团时，该基团可通过杂原子连接。这些化合物具有有用的电致发光特性，因此可以用于电致发光器件中。
• Catalytic Potential of Pyrazolone Based Dioxidomolybdenum(VI) Complexes for Multicomponent Biginelli Reactions, Epoxidation of Olefins and Oxidative Bromination of Phenol Derivatives
  作者：Mannar R. Maurya、Devesh Singh、Rahul Bisht、Fernando Avecilla、Akhilesh Sharma、Puneet Gupta

  DOI：10.1002/ejic.202300302

  日期：2023.10.2

  Three different types of dioxidomolybdenum(VI) complexes of pyrazolone based ligands have been isolated and used them as catalysts for 3,4-dihydropyrimidin-2-(1H)-one and 3,4-dihydropyrimidin-2-(1H)-thione based biomolecules under solvent-free conditions, epoxidation of internal and terminal alkenes, and oxidative bromination of phenol derivatives.

  分离出三种不同类型的吡唑啉酮基配体的二氧化钼(VI)配合物，并将其用作3,4-二氢嘧啶-2-(1 H )-一和3,4-二氢嘧啶-2-(1 H )-的催化剂无溶剂条件下的硫酮基生物分子、内部和末端烯烃的环氧化以及苯酚衍生物的氧化溴化。
• Metal nitrosyl complexes of bioinorganic, catalytic, and environmental relevance: A novel single-step synthesis of dinitrosylmolybdenum(0) complexes of {Mo(NO)2}6 electron configuration involving Schiff bases derived from 4-acyl-3-methyl-1-phenyl-2-pyrazolin-5-one and 4-aminoantipyrine, directly from molybdate(VI) and their characterization
  作者：R.C. Maurya、A. Pandey、J. Chaurasia、H. Martin

  DOI：10.1016/j.molstruc.2006.03.094

  日期：2006.10

  This paper reports the synthesis of five new hexa-coordinated mixed-ligand dinitrosyl complexes of molybdenum(0) of the composition [Mo(NO)(2)(L)(OH)], where LH = N-(3'-methyl-1'-phenyl-4'-valerylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine (mphvp-aapH), N-(4'-benzoylidene-3'-methyl-1'-phenyl-2 '-pyrazolin-5'-one)-4-aminoafitipyrine (bmphp-aapH), N-(3'-methyl-l-phenyl-4'-propionylidene-2'-pyrazolin-5'-one)-4-aminoantipyrine (mphpp-aapH), N-(4'-acetylidene-3'-methyl-l-phenyl-2'-pyrazolin-5 '-one)-4-aminoantipyrine (amphp-aapH) or N-(-4-iso-butyrylidene-3-methyl-l'-phenyl-2'-pyrazolin-5'-one)-4-aminoantipyrine (iso-bumphp-aapH) directly from molybdate (VI) in a single step and in a single pot. The compounds so obtained have been characterized by elemental analyses, molar conductance, decomposition temperature and magnetic measurements, thermogravimetric analyses, infrared and electronic spectral studies. They were found to contain low-spin [Mo(NO)2]6 electron configuration. A cis-octahedral structure has been proposed for these complexes. The 3D molecular modeling and analysis for bond lengths and bond angles have also been carried out for one of the representative compounds, [Mo(NO)(2)(bmphp-aap)(OH)] (2). (c) 2006 Published by Elsevier B.V.