2-(3-(4-fluorophenyl)pyrazol-1-ylmethyl)pyridine | 1240360-27-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(3-(4-fluorophenyl)pyrazol-1-ylmethyl)pyridine
• 英文别名: 2-[[3-(4-Fluorophenyl)pyrazol-1-yl]methyl]pyridine；2-[[3-(4-fluorophenyl)pyrazol-1-yl]methyl]pyridine
• CAS: 1240360-27-3
• 化学式: C₁₅H₁₂FN₃
• 分子量: 253.279
• InChiKey: YWURSEHVSFMIMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [RuCl2(benzene)]2 、 ammonium hexafluorophosphate 、 2-(3-(4-fluorophenyl)pyrazol-1-ylmethyl)pyridine 以 乙醇 为溶剂， 以57%的产率得到[ruthenium(II)(η6-benzene)(2-(3-(4-fluorophenyl)pyrazol-1-ylmethyl)pyridine)(chloride)](PF6)
  参考文献：
  名称：

  [(η6-C6H6)RuII(L)(Cl/N3/CN/CH3CN)]+/2+ complexes of non-planar pyrazolylmethylpyridine ligands: Formation of helices due to C–H⋯X (X = Cl, N) interaction

  摘要：

  Structural analysis of a previously reported half-sandwich complex having three-legged "piano-stool" geometry [(eta(6)-C6H6)Ru-II(L-1)Cl][PF6] (1) (L-1 = 2-(pyrazol-1-ylmethyl)pyridine) is described. Treatment of 1 with (i) Ag(CF3SO3) in CH3CN and (ii) NaN3 in CH3OH, and (iii) the reaction between [(eta(6)-C6H6)Ru(L-2)Cl][PF6] (2) (previously reported) and NaCN in C2H5OH led to the isolation of [(eta(6)-C6H6)Ru(L-1)(CH3CN)][PF6](2) (3), [(eta(6)-C6H6)Ru(L-1)(N-3)][PF6] (4), and [(eta(6)-C6H6)Ru(L-2)(CN)][PF6] (5), respectively (L-2 = 2-(3,5-dimethylpyrazol-1-ylmethyl)pyridine). The complex [(eta(6)-C6H6)Ru(L-4)Cl][PF6] (6) with a new ligand (L-4 2-[3-(4-fluorophenyl) pyrazol-1-ylmethyl]pyridine) has also been synthesized. The structures of 3-6 have been elucidated ((1)HNMRspectra; CD3CN). The molecular structures of 1, 4, and 6 center dot C6H5CH3 have been determined. Notably, the crystal-packing in these structures is governed by C-H center dot center dot center dot X (X = Cl, N) interactions, generating helical architectures. (C) 2010 Published by Elsevier B.V.

  DOI：

  10.1016/j.jorganchem.2010.03.022
• 作为产物：
  描述：

  2-氯甲基吡啶盐酸盐 、 3-(4-氟苯基)-1H-吡唑 在 四丁基氢氧化铵 、 sodium hydroxide 作用下， 以 水 、 苯 为溶剂， 以70%的产率得到2-(3-(4-fluorophenyl)pyrazol-1-ylmethyl)pyridine
  参考文献：
  名称：

  [(η6-C6H6)RuII(L)(Cl/N3/CN/CH3CN)]+/2+ complexes of non-planar pyrazolylmethylpyridine ligands: Formation of helices due to C–H⋯X (X = Cl, N) interaction

  摘要：

  Structural analysis of a previously reported half-sandwich complex having three-legged "piano-stool" geometry [(eta(6)-C6H6)Ru-II(L-1)Cl][PF6] (1) (L-1 = 2-(pyrazol-1-ylmethyl)pyridine) is described. Treatment of 1 with (i) Ag(CF3SO3) in CH3CN and (ii) NaN3 in CH3OH, and (iii) the reaction between [(eta(6)-C6H6)Ru(L-2)Cl][PF6] (2) (previously reported) and NaCN in C2H5OH led to the isolation of [(eta(6)-C6H6)Ru(L-1)(CH3CN)][PF6](2) (3), [(eta(6)-C6H6)Ru(L-1)(N-3)][PF6] (4), and [(eta(6)-C6H6)Ru(L-2)(CN)][PF6] (5), respectively (L-2 = 2-(3,5-dimethylpyrazol-1-ylmethyl)pyridine). The complex [(eta(6)-C6H6)Ru(L-4)Cl][PF6] (6) with a new ligand (L-4 2-[3-(4-fluorophenyl) pyrazol-1-ylmethyl]pyridine) has also been synthesized. The structures of 3-6 have been elucidated ((1)HNMRspectra; CD3CN). The molecular structures of 1, 4, and 6 center dot C6H5CH3 have been determined. Notably, the crystal-packing in these structures is governed by C-H center dot center dot center dot X (X = Cl, N) interactions, generating helical architectures. (C) 2010 Published by Elsevier B.V.

  DOI：

  10.1016/j.jorganchem.2010.03.022