5-甲基-3-[4-(异丙基)苯基]-1H-吡唑 | 154200-29-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲基-3-[4-(异丙基)苯基]-1H-吡唑
• 中文别名: 5-甲基-3-对-异丙基苯基吡唑
• 英文名称: 3(5)-p-cumenyl-5(3)-methylpyrazole
• 英文别名: 3-cum-4-yl-5-methylpyrazole；3-cumenyl-5-methylpyrazole；5-Methyl-3-[4-(propan-2-yl)phenyl]-1H-pyrazole；5-methyl-3-(4-propan-2-ylphenyl)-1H-pyrazole
• CAS: 154200-29-0；1035092-07-9
• 化学式: C₁₃H₁₆N₂
• 分子量: 200.283
• InChiKey: XPSNOXNONNFMKA-UHFFFAOYSA-N

物化性质

• 沸点：
  350.8±21.0 °C(Predicted)
• 密度：
  1.039±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  5-甲基-3-[4-(异丙基)苯基]-1H-吡唑 以 甲醇 、 二氯甲烷 为溶剂， 生成 (hydrotris(3-p-cumenyl-5-methylpyrazolyl)borate)Zn-SC(O)NHPh
  参考文献：
  名称：

  Small Molecule Chemistry of the Pyrazolylborate−Zinc Unit Tp^Cum,MeZn

  摘要：

  The synthesis of the highly encapsulating pyrazolylborate ligand hydrotris(3-p-cumenyl-5-methylpyrazolyl)borate (L = Tp(Cum,Me)) and of its zinc hydroxide complex L . Zn-OH (1) are described. 1 is converted by H2S into the hydrosulfide complex L . Zn-SH (2). Both 1 and 2 seem to be contaminated with traces of the isomeric species 1' and 2' containing L' with one 3-methyl-5-p-cumenyl substituent. Thermal condensations of 1' and 2 yield the molecular zinc oxide and sulfide complexes L'. Zn-O-Zn . L' (3') and L . Zn-S-Zn . L (4). The hydroxide complex 1 has been found to react readily with cumulated double-bonded species: CO2 is incorporated in alcoholic solutions to form the alkylcarbonate complexes L . Zn-OCOOR (5). Similarly, CS2 in ethanol forms the O-ethyl dithiocarbonate complex L . Zn-SC(S)OEt (6). SO2 is converted to a bridging sulfito ligand in L . Zn-O-SO-O-Zn . L (7), and phenyl isothiocyanate is bound as a thiocarbamidato ligand in L . Zn-SC(O)NHPh (8). Complexes 1, 2, 2', 3', 4, 5, and 6 have been confirmed by structure determinations and complexes 7 and 8 by spectral data.

  DOI：

  10.1021/ic960335a
• 作为产物：
  描述：

  1-(4-isopropylphenyl)buta-2,3-dien-1-one 在 盐酸肼 作用下， 以 乙醇 为溶剂， 以95%的产率得到5-甲基-3-[4-(异丙基)苯基]-1H-吡唑
  参考文献：
  名称：

  由烯丙基酮单盐酸盐辅助合成功能化异恶唑和吡唑：（Z）-2-甲基-7H-苯并[b]吡唑并[5,1-d] [1,5]恶唑啉的首次合成

  摘要：

  提出了由肼和羟胺盐酸盐辅助的1,2-烯基酮直接合成取代的异恶唑和吡唑的方法。在此过程中，丙氧基苯基吡唑被转化为（Z）-2-甲基7H苯并[b]吡唑并[5,1-d] [1,5]恶唑啉，它们是重要的发光化合物。

  DOI：

  10.1002/ejoc.201900008

文献信息

• Construction of Supramolecular Assemblies from Substituted Pyrazoles and Pyromellitic Acid: Rational Analysis of the Synthons and Theoretical Studies
  作者：Udai P. Singh、Kapil Tomar、Sujata Kashyap、Pankaj Verma

  DOI：10.1007/s10870-017-0681-3

  日期：2017.8

  azole (PzPh,MeH), 3-cumyl-5-methylpyrazole (PzCum,MeH), 3,3′,5,5′-tetramethyl-4,4′-bipyrazole (BPzH2) have been synthesized. Proton transfer was observed in all the cases except with 3-phenyl-5-methylpyrazole (PzPh,MeH). Theoretical studies were also performed to analyze the effect of various substituted pyrazoles on hydrogen-bond interaction energy of adducts. Energies of the resulted SOFs were also

  摘要苯-1,2,4,5-四羧酸（均苯四酸，H4BTtC）和各种吡唑的七个超分子组装体，即吡唑（PzH）、3,5-二甲基吡唑（PzMe2H）、3,5-二异丙基吡唑（PziPr2H） , 3-叔丁基-5-异丙基吡唑 (PztBu,iPrH), 3-苯基-5-甲基吡唑 (PzPh,MeH), 3-cumyl-5-methylpyrazole (PzCum,MeH), 3,3',5,5已经合成了'-四甲基-4,4'-联吡唑（BPzH2）。除了 3-苯基-5-甲基吡唑 (PzPh,MeH) 外，在所有情况下都观察到质子转移。还进行了理论研究以分析各种取代吡唑对加合物氢键相互作用能的影响。还计算了所得 SOF 的能量，以将它们的稳定性和出现与吡唑上存在的不同取代基相关联。
• Supramolecular assemblies of benzene-1,3,5-tricarboxylic acid and 3,5-substituted pyrazoles: formation and structural analysis
  作者：Udai P. Singh、Kapil Tomar、Sujata Kashyap

  DOI：10.1039/c4ce02117g

  日期：——

  5-diphenylpyrazole (PzPh2H) and 3,3′,5,5′-tetramethyl-4,4′-bipyrazole (BPzH2) have been prepared. The present study demonstrates that the formation of hydrogen bond between protonated pyrazoles and anions provides a sufficient driving force for the directed assembly of varied supramolecular frameworks where H3BTC nicely adjusts its cavity dimensions to accommodate the guest. Theoretical studies were performed to

  苯-1,3,5-三羧酸（H3BTC）与各种取代的吡唑的不同超分子组装，即。，3,5-二甲基吡唑（Pz Me2 H），3,5-二异丙基吡唑（Pz iPr2 H），3-叔丁基-5-异丙基吡唑（Pz tBu，iPr H），3-苯基-5-甲基吡唑（Pz Ph ，Me H），3-枯烯基-5-甲基吡唑（Pz Cum，Me H），3,5-二苯基吡唑（Pz Ph2H）和3,3'，5,5'-四甲基-4,4'-联吡唑（BPzH2）已被制备。本研究表明，质子化吡唑与阴离子之间氢键的形成为各种超分子骨架的定向组装提供了足够的驱动力，其中H3BTC很好地调整了其空腔尺寸以适应客体。进行了理论研究以分析不同取代基对所得盐和共晶体的氢键相互作用能的影响。还计算了各种合成子的能量，以使它们的稳定性和出现与吡唑环上取代基的变化相关。
• PESTICIDAL COMPOUNDS
  申请人：BASF SE

  公开号：US20210395243A1

  公开（公告）日：2021-12-23

  The present invention relates to the compounds of formula (I), and the N-oxides, stereoisomers, tautomers and agriculturally or veterinarily acceptable salts thereof wherein the variables are defined according to the description, (I) The compounds of formula (I), as well as the N-oxides, stereoisomers, tautomers and agriculturally or veterinarily acceptable salts thereof, are useful for combating or controlling invertebrate pests, in particular arthropod pests and nematodes. The invention also relates to a method for controlling invertebrate pests by using these compounds and to plant propagation material and to an agricultural and a veterinary composition comprising said compounds.