(5-hydroxy-3,5-dimethyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone | 311316-75-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (5-hydroxy-3,5-dimethyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone
• 英文别名: (5-hydroxy-3,5-dimethyl-4H-pyrazol-1-yl)-pyridin-4-ylmethanone
• CAS: 311316-75-3
• 化学式: C₁₁H₁₃N₃O₂
• 分子量: 219.243
• InChiKey: AAWWGLPBKPLHDX-UHFFFAOYSA-N

物化性质

• 沸点：
  380.2±52.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  65.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  trans-chloroaquabis(dimethylglyoximato^(1-))cobalt(III) 、 (5-hydroxy-3,5-dimethyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone 以 甲醇 、 水 为溶剂， 反应 0.17h， 以40%的产率得到[Co(DmgH)₂Cl(2,4-pentanedione isonicotinoylhydrazone)]
  参考文献：
  名称：

  Synthesis and structure of new mononuclear octahedral cobalt(III) dioximates derived from isonicotinic hydrazide

  摘要：

  New organic ligand L (1) resulting from isonicotinic hydrazide and 2,4-pentanedione has been prepared and investigated by physicochemical methods, including elemental analysis, H-1 and C-13 NMR, IR spectroscopy and X-ray studies.The X-ray investigation revealed that the condensation of 2,4-pentanedione with isonicotinic hydrazide is accompanied by the formation of a five-membered ring including three carbon atoms of 2,4-pentanedione and two nitrogen atoms of the isonicotinic hydrazide fragment.The reaction between [Co(DfgH)(2)Br(H2O)] (DfgH(2) = diphenylglyoxime) and L resulted in the formation of the mononuclear octahedral complex [Co(DfgH)(2)BrL] (2) with the substitution of the water molecule in the apical position by the ligand L. The reaction starting from (Co(DmgH)(2)Cl(H2O)] (DmgH = dimethylglyoxime) and L resulted in the mononuclear octahedral Co(III) complex with the composition [Co(DmgH)(2)CIL'] (3), where L' unexpectedly represents a dehydrated derivative of L. The two coordination compounds are characterized by X-ray diffraction method. The IR, H-1 NMR spectral studies of new compounds are also reported. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.01.084
• 作为产物：
  描述：

  异烟肼 、 乙酰丙酮 以 乙醇 为溶剂， 反应 0.25h， 以50%的产率得到(5-hydroxy-3,5-dimethyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone
  参考文献：
  名称：

  Synthesis and structure of new mononuclear octahedral cobalt(III) dioximates derived from isonicotinic hydrazide

  摘要：

  New organic ligand L (1) resulting from isonicotinic hydrazide and 2,4-pentanedione has been prepared and investigated by physicochemical methods, including elemental analysis, H-1 and C-13 NMR, IR spectroscopy and X-ray studies.The X-ray investigation revealed that the condensation of 2,4-pentanedione with isonicotinic hydrazide is accompanied by the formation of a five-membered ring including three carbon atoms of 2,4-pentanedione and two nitrogen atoms of the isonicotinic hydrazide fragment.The reaction between [Co(DfgH)(2)Br(H2O)] (DfgH(2) = diphenylglyoxime) and L resulted in the formation of the mononuclear octahedral complex [Co(DfgH)(2)BrL] (2) with the substitution of the water molecule in the apical position by the ligand L. The reaction starting from (Co(DmgH)(2)Cl(H2O)] (DmgH = dimethylglyoxime) and L resulted in the mononuclear octahedral Co(III) complex with the composition [Co(DmgH)(2)CIL'] (3), where L' unexpectedly represents a dehydrated derivative of L. The two coordination compounds are characterized by X-ray diffraction method. The IR, H-1 NMR spectral studies of new compounds are also reported. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.01.084

文献信息

• Synthesis and structure of new mononuclear octahedral cobalt(III) dioximates derived from isonicotinic hydrazide
  作者：Maria Cocu、Ion Bulhac、Eduard Coropceanu、Elena Melnic、Sergiu Shova、Olga Ciobanica、Victoria Gutium、Paulina Bourosh

  DOI：10.1016/j.molstruc.2014.01.084

  日期：2014.4

  New organic ligand L (1) resulting from isonicotinic hydrazide and 2,4-pentanedione has been prepared and investigated by physicochemical methods, including elemental analysis, H-1 and C-13 NMR, IR spectroscopy and X-ray studies.The X-ray investigation revealed that the condensation of 2,4-pentanedione with isonicotinic hydrazide is accompanied by the formation of a five-membered ring including three carbon atoms of 2,4-pentanedione and two nitrogen atoms of the isonicotinic hydrazide fragment.The reaction between [Co(DfgH)(2)Br(H2O)] (DfgH(2) = diphenylglyoxime) and L resulted in the formation of the mononuclear octahedral complex [Co(DfgH)(2)BrL] (2) with the substitution of the water molecule in the apical position by the ligand L. The reaction starting from (Co(DmgH)(2)Cl(H2O)] (DmgH = dimethylglyoxime) and L resulted in the mononuclear octahedral Co(III) complex with the composition [Co(DmgH)(2)CIL'] (3), where L' unexpectedly represents a dehydrated derivative of L. The two coordination compounds are characterized by X-ray diffraction method. The IR, H-1 NMR spectral studies of new compounds are also reported. (C) 2014 Elsevier B.V. All rights reserved.