1-(1-tert-Butyl-5-isopropyl-1H-pyrazol-3-yl)-propenone | 270585-12-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(1-tert-Butyl-5-isopropyl-1H-pyrazol-3-yl)-propenone
• 英文别名: 1-(1-Tert-butyl-5-propan-2-ylpyrazol-3-yl)prop-2-en-1-one；1-(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)prop-2-en-1-one
• CAS: 270585-12-1
• 化学式: C₁₃H₂₀N₂O
• 分子量: 220.315
• InChiKey: CKLDEPSCOQNBBY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(1-tert-Butyl-5-isopropyl-1H-pyrazol-3-yl)-propenone 在 ammonium acetate 、 3-苄基羟乙基甲基噻唑氯化锂 、 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 4-[5-(1-tert-Butyl-5-isopropyl-1H-pyrazol-3-yl)-1H-pyrrol-2-yl]-benzoic acid methyl ester
  参考文献：
  名称：

  Novel retinoic acid receptor α agonists: syntheses and evaluation of pyrazole derivatives

  摘要：

  We have designed and synthesized a series of pyrazole derivatives as candidate retinoic acid receptor (RAR) agonists. One of them, 4-[5-(1, 5-diisopropyl-1H-3-pyrazolyl)-1H-2-pyrrolyl]benzoic acid (11b), which possesses a 2,5-disubstituted pyrrole moiety, showed selective transactivation activity for the RAR alpha receptor, and had highly potent cell-differentiating activity on HL-60 cells. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00066-4
• 作为产物：
  描述：

  1-甲氧基-5-甲基己烷-2,4-二酮 在 manganese(IV) oxide 、 三溴化硼 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 38.17h， 生成 1-(1-tert-Butyl-5-isopropyl-1H-pyrazol-3-yl)-propenone
  参考文献：
  名称：

  Novel retinoic acid receptor α agonists: syntheses and evaluation of pyrazole derivatives

  摘要：

  We have designed and synthesized a series of pyrazole derivatives as candidate retinoic acid receptor (RAR) agonists. One of them, 4-[5-(1, 5-diisopropyl-1H-3-pyrazolyl)-1H-2-pyrrolyl]benzoic acid (11b), which possesses a 2,5-disubstituted pyrrole moiety, showed selective transactivation activity for the RAR alpha receptor, and had highly potent cell-differentiating activity on HL-60 cells. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00066-4

文献信息

• Novel retinoic acid receptor α agonists: syntheses and evaluation of pyrazole derivatives
  作者：Kouichi Kikuchi、Shigeki Hibi、Hiroyuki Yoshimura、Kenji Tai、Takayuki Hida、Naoki Tokuhara、Toshihiko Yamauchi、Mitsuo Nagai

  DOI：10.1016/s0960-894x(00)00066-4

  日期：2000.4

  We have designed and synthesized a series of pyrazole derivatives as candidate retinoic acid receptor (RAR) agonists. One of them, 4-[5-(1, 5-diisopropyl-1H-3-pyrazolyl)-1H-2-pyrrolyl]benzoic acid (11b), which possesses a 2,5-disubstituted pyrrole moiety, showed selective transactivation activity for the RAR alpha receptor, and had highly potent cell-differentiating activity on HL-60 cells. (C) 2000 Elsevier Science Ltd. All rights reserved.