HQ3QH | 166771-63-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: HQ3QH
• 英文别名: 1,5-bis(5-hydroxy-1-phenyl-3-methyl-1H-pyrazol-4-yl)pentane-1,5-dione；1,5-bis(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)pentane-1,5-dione；1,5-bis(1'-phenyl-3'-methyl-5'-pyrazolone-4')-1,5-pentanedione；1,5-bis(1'-phenyl-3'-methyl-5-pyrazolone-4')-1,5-pentanedione
• CAS: 166771-63-7
• 化学式: C₂₅H₂₄N₄O₄
• 分子量: 444.49
• InChiKey: MNTXAJYJXQBDGV-UHFFFAOYSA-N

物化性质

• 沸点：
  660.5±55.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.32
• 重原子数：
  33.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  110.24
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  HQ3QH 、 二丁基二氯化锡 在 KOH 作用下， 以 甲醇 为溶剂， 以88%的产率得到di[(1,5-bis(5-hydroxy-1-phenyl-3-methyl-1H-pyrazol-4-yl)pentane-1,5-dionato)di-n-butyltin(IV)]
  参考文献：
  名称：

  双核双有机锡（IV）与双（O，O'-4-酰基-5-吡唑并萘基）双（双齿）配体的复合物

  摘要：

  摘要报道了潜在的四齿双（O，O'-4-酰基-5-吡唑啉酮）原配体HQ3QH和HQ4QH的合成，光谱学和热学表征（详细信息HQ3QH：1,5-bis（5-hydroxy-1） -苯基-3-甲基-1H-吡唑-4-基）戊烷-1,5-二酮，HQ4QH：1,6-双（5-羟基-1-苯基-3-甲基-1H-吡唑-4-基）-1,6-己二酮）及其二正丁基锡（IV）衍生物[（Q 3 Q）SnBu 2 n] 2和[（Q4Q）SnBu 2 n] 2。还报道了配体HQ4QH和双核锡（IV）配合物[（Q 3 Q）SnBu 2 n] 2的单晶X射线结构表征；配体和复合物分子都是中心对称的，后者在结构上具有两个独立的分子。Sn–C，O（酰基），O（pz）距离（〈〉）为2.121（3），2.119（6）和2.37（4）A。

  DOI：

  10.1016/j.ica.2010.11.026

文献信息

• Dinuclear (η6-arene) ruthenium(II) acylpyrazolone complexes: Synthesis, characterization and cytotoxicity
  作者：Riccardo Pettinari、Fabio Marchetti、Claudio Pettinari、Agnese Petrini、Brian W. Skelton、Allan H. White、Laura Bonfili、Massimiliano Cuccioloni、Anna Maria Eleuteri

  DOI：10.1016/j.jorganchem.2015.04.049

  日期：2015.8

  Dinuclear metal complexes have emerged as a promising class of unusually biologically active compounds. Acylpyrazolonato-bridged arene ruthenium complexes of the general formula [(arene)(2)Ru-2(L') Cl-2] were synthesized in methanol by reacting the arene ruthenium dimer [(arene) RuCl2](2) with the corresponding acylpyrazolone ligands. The complexes were isolated and fully characterized by spectroscopic methods; the single-crystal X-ray structure analysis of [(cymene)(2)Ru-2(L-1) Cl-2] is also presented. These ruthenium complexes were found to be cytotoxic towards epithelial cancerous cell lines to a comparable extent to cisplatin but with higher capacity to discriminate between normal and cancer cells. (C) 2015 Elsevier B.V. All rights reserved.
• Structurally Characterized Quadruple-Stranded Bisbidentate Helicates
  作者：Jide Xu、Kenneth N. Raymond

  DOI：10.1002/anie.200602060

  日期：2006.10.6
• Synthesis, crystal structure and magnetic properties of novel dinuclear complexes of manganese, cobalt and nickel with 4-acetylbispyrazolone
  作者：Luqin Yang、Wenzheng Jin、Jianhua Lin

  DOI：10.1016/s0277-5387(99)00329-0

  日期：2000.1

  Five novel transition metal complexes, MnL . 2C(2)H(5)OH . 3H(2)O (1), MnL . 2.5DMF . 0.5H(2)O (2), Co(HL)(NO3). C2H5OH (3), CoL . 2.5H(2)O (4), and NiL . C2H5OH . 2H(2)O (5), have been synthesized and characterized. H2L represents bis(1'-phenyl-3'-methyl-5'pyrazolone-4')-1,5-pentanedione (L2- and HL- are the deprotonated forms of H2L). Spectroscopic data reveal that the title complexes are dimers. The tetraketone ligand L coordinates to the metal ions through two beta-diketonates. The beta-diketonate is mainly in the delocalized enol form. The enol-keto form beta-diketone (HL-, one beta-diketone remains in keto form and the other is in deprotonated enol form) also exists in the Co complex 3. The crystal structure of MnL . 2.5DMF . 0.5H(2)O (2) was determined by X-ray diffraction. The ligand L is in a bridging mode connecting two metal ions. Mn2+ is six-coordinated with a distorted octahedral coordination sphere. A variable temperature magnetic susceptibility investigation showed that a weak antiferromagnetic exchange interaction exists between the metal centers in the complexes. The 2J values based on H = -2J/S1S2 are -0.71 cm(-1) (Mn1), -1.96 cm(-1) (Co2), -1.74 cm(-1) (Co3), and -2.02 cm(-1) (Ni). (C) 2000 Elsevier Science Ltd All rights reserved.
• Synthesis and crystal structure of the dinuclear complex of 1,5-bis(1′-phenyl-3′-methyl-5′-pyrazolone-4′)-1,5-pentanedione with samarium
  作者：Luqin Yang、Rudong Yang

  DOI：10.1016/0277-5387(94)00270-o

  日期：1995.2

  The dinuclear complexes of 1,5-bis(1'-phenyl-3'-methyl-5'-pyrazolone-4')-1,5-pentanedione (H(2)L) with samarium, Sm(2)L(3).7H(2)O (1) and Sm(2)L(3).5DMF (2), have been synthesized. The X-ray crystal structure of Sm(2)L(3).5DMF has been determined. In complex 2, each L bonds two samarium atoms with its two beta-diketonate groups. The L acts as a bridging ligand. There are two DMF molecules bonded to each samarium atom. The coordination number of the two samarium atoms is eight (six oxygen atoms from three beta-diketonates and the other two oxygen atoms from two DMF carbonyls). The eight atoms around the samarium make up a distorted square antiprism configuration. There are large differences between coordinated and uncoordinated DMF molecules.