ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate | 1608107-92-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate
• 英文别名: 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate；E3N5PC；Ethyl 1-(3-nitrophenyl)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-4-carboxylate；ethyl 1-(3-nitrophenyl)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrazole-4-carboxylate
• CAS: 1608107-92-1
• 化学式: C₂₆H₁₉F₃N₄O₅
• 分子量: 524.456
• InChiKey: IFLZFLMZIMNGNQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  119
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  ethyl 4,5-dioxo-2-phenyl-4,5-dihydrofuran-3-carboxylate 在 氯化亚砜 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 反应 3.0h， 生成 ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate
  参考文献：
  名称：

  1-(3-硝基苯基)-5-苯基-3-((4-(三氟甲基)苯基)氨基甲酰基)-1H-吡唑-4-乙基的合成、光谱(FT-IR和NMR)、DFT和分子对接研究羧酸盐

  摘要：

  合成了含有三氟甲基的pyrazole-3-carboxamide衍生物，并通过FT-IR、1 H NMR、13 C NMR光谱法和元素分析验证了分子的结构(E3N5PC ) 。为了确定标题化合物的理论表征、光谱和电子特性，采用 B3LYP 方法进行 DFT 计算，其中 6-311 + +  G ( d , p) 基组已通过利用 Gaussian 09w 包程序进行。此外，VEDA 4xx 软件已被用于确定标题分子的振动频率和势能分布百分比。通过 NBO 计算分析有助于提高分子稳定性的药物分子的化学选择性和反应性。分子对接是找到标题分子与大麻素受体1的最佳匹配方向。

  DOI：

  10.1007/s11164-022-04681-1

文献信息

• Synthesis, structure–activity relationships, and in vitro antibacterial and antifungal activity evaluations of novel pyrazole carboxylic and dicarboxylic acid derivatives
  作者：Samet Mert、Rahmi Kasımoğulları、Tuba İça、Ferdağ Çolak、Ahmet Altun、Salim Ok

  DOI：10.1016/j.ejmech.2014.03.033

  日期：2014.5

  A series of pyrazole-3-carboxylic acid and pyrazole-3,4-dicarboxylic acid derivatives were synthesized, the structures were confirmed by their NMR (H-1 and C-13) and FT-IR spectra, and elemental analyses. The antibacterial and antifungal activities of the compounds against five bacterial and five fungal pathogens were screened using modified agar well diffusion assay. Most of the molecules have inhibitory effects on both standard and clinical Candida albicans strains. However, only the molecules 8, 10, 21, and 22 demonstrate some inhibitory effects on Candida parapsilosis, Candida tropicalis, and Candida glabrata strains. The structure-antifungal activity relationships of the compounds on the C. albicans strains were investigated by electron-conformational method. The pharmacophores and antipharmacophores responsible for the inhibition and non-inhibition of the C. albicans strains were obtained by electronic and geometrical characteristics of the reactive fragments of the molecules. These fragments along with the associated parameters can be used in designing the future more potent antifungal agents. It has been shown that both the positions of electronegative atoms like F and O in the pyrazole substituents and the amount of the associated charges on such atoms are crucial in regulating the strength of antifungal activity for the C. albicans strain. (C) 2014 Elsevier Masson SAS. All rights reserved.
• Synthesis, spectroscopic (FT-IR and NMR), DFT and molecular docking studies of ethyl 1-(3-nitrophenyl)-5-phenyl-3-((4-(trifluoromethyl)phenyl)carbamoyl)-1H-pyrazole-4-carboxylate
  作者：Alpaslan Bayrakdar、Samet Mert、Rahmi Kasımoğulları、Sathya Bangaru、Prasath Manivannan

  DOI：10.1007/s11164-022-04681-1

  日期：2022.5

  containing pyrazole-3-carboxamide derivative is synthesized and the structure of the molecule (E3N5PC) has been verified by using FT-IR, 1H NMR, 13C NMR spectroscopic methods and elemental analysis. In order to determine the theoretical characterization, spectroscopic and electronic properties of the title compound, DFT calculations employing B3LYP method with 6-311 + + G(d, p) basis set has been carried

  合成了含有三氟甲基的pyrazole-3-carboxamide衍生物，并通过FT-IR、1 H NMR、13 C NMR光谱法和元素分析验证了分子的结构(E3N5PC ) 。为了确定标题化合物的理论表征、光谱和电子特性，采用 B3LYP 方法进行 DFT 计算，其中 6-311 + +  G ( d , p) 基组已通过利用 Gaussian 09w 包程序进行。此外，VEDA 4xx 软件已被用于确定标题分子的振动频率和势能分布百分比。通过 NBO 计算分析有助于提高分子稳定性的药物分子的化学选择性和反应性。分子对接是找到标题分子与大麻素受体1的最佳匹配方向。