4-phenylacetyl-3-methyl-1-phenyl-pyrazol-5-one | 401831-82-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-phenylacetyl-3-methyl-1-phenyl-pyrazol-5-one
• 英文别名: 1-phenyl-3-methyl-4-phenylacetyl-pyrazol-5-ol；3-methyl-1-phenyl-4-phenylacetylpyrazol-5-one；1-phenyl-3-methyl-4-(OC-CH2C6H5)-pyrazol-5-one；HQBn
• CAS: 401831-82-1
• 化学式: C₁₈H₁₆N₂O₂
• 分子量: 292.337
• InChiKey: OIAJGKHHQRPDDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.31
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-phenylacetyl-3-methyl-1-phenyl-pyrazol-5-one 、 4-(三氟甲基)苯肼 在 溶剂黄146 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以68%的产率得到5-methyl-2-phenyl-4-(2-phenyl-1-(2-(4-(trifluoromethyl)-phenyl)hydrazineyl)ethyl)-2,4-dihydro-3H-pyrazol-3-one
  参考文献：
  名称：

  含有吡唑啉酮基腙的锌 (II) 复合物对导致非洲昏睡病的布氏锥虫非常有效

  摘要：

  两个基于吡唑啉酮的腙 H 2 L' [通常，H 2 L'; 详细地说，H 2 L 1 = 5-甲基-2-苯基-4-(2-苯基-1-(2-(4-(三氟甲基)苯基)肼基)乙基)-2,4-二氢-3 H-吡唑-3-酮，H 2 L 2 = ( Z )-5-甲基-2-苯基-4-(2-苯基-1-(2-(吡啶-2-基)肼基)亚乙基)-2,4 -dihydro-3 H -pyrazol-3-one] 与 Zn(II) 和 Cu(II) 受体反应，得到配合物 [Zn(HL 1 ) 2 (MeOH) 2 ]、[Cu(HL 1 ) 2 ]，和 [M(HL 2 ) 2] (M = Cu 或 Zn)。X 射线和 DFT 研究表明游离前配体以 N-H,N-H 互变异构形式存在，而在 [Zn(HL 1 ) 2 (MeOH) 2 ] 中，锌与 N,O-螯合（HL 1）配体和配位甲醇分子的其他两个氧原子，而[Cu（HL 1）2

  DOI：

  10.1021/acs.inorgchem.2c02201

文献信息

• Novel bis(β-diketonato)diorganotin(IV) derivatives containing bulky 4-acyl-5-pyrazolonato ligands: Influence of the steric hindrance of the acyl moiety on the solid state structures of tin complexes and their behaviour in solution
  作者：Francesco Caruso、Corrado Di Nicola、John V. Hanna、Fabio Marchetti、Claudio Pettinari、Riccardo Pettinari、Miriam Rossi、Gregory J. Rees、Brian W. Skelton、Allan H. White

  DOI：10.1016/j.ica.2010.12.008

  日期：2011.2

  = CH3, C2H5, C6H11, n- and t-C4H9, C6H5,) have been synthesised and characterised by analytical and spectral techniques. Variable temperature NMR studies of (QCHPh2)2SnR2 derivatives (R = CH3 and C2H5) in chlorohydrocarbon solvents indicate a fluxional behaviour, with rapid interconversion between six- and five-coordinate species, the latter containing a bidentate acylpyrazolonate and a monodentate

  新的（Q）2SnR2衍生物（一般为总部;详细信息：HQCHPh2 = 4-二苯基乙酰基-3-甲基-1-苯基-5-吡唑酮; HQBn = 3-甲基-1-苯基-4-苯基乙酰基-5-吡唑啉酮;已合成HQnaph = 3-甲基-4-萘甲酰基-1-苯基-5-吡唑啉酮; R = CH3，C2H5，C6H11，n-和t-C4H9，C6H5），并通过分析和光谱技术进行了表征。（QCHPh2）2SnR2衍生物（R = 和 ）在氯代烃溶剂中的可变NMR研究表明，通量的行为具有六和五配位物质之间的快速相互转化，后者包含双齿酰基吡唑啉酸酯和单齿酰基。二有机锡（IV）衍生物（QCHPh2）2SnMe2，（QCHPh2）2SnEt2，（QBn）2SnMe2和（包括每个Qx家族的代表）的X射线晶体结构显示出偏心的反八面体构型的金属中心。β-二酮酸酯供体的4-酰基部分具有立体效应，该立体效应与固态和溶液态的结构行为有关。（QBn）2SnR2（R
• Influence of sterically demanding groups on the structure and stability in the solid and solution state of (acylpyrazolonate)bis(phosphine)copper(I) derivatives
  作者：Fabio Marchetti*、Claudio Pettinari、Riccardo Pettinari、Augusto Cingolani、Mercedes Camalli、Riccardo Spagna*

  DOI：10.1016/s0020-1693(99)00463-6

  日期：2000.2

  neutral derivatives [Cu(L)(PR 3 ) 2 ] (LH=1-phenyl-3-methyl-4-R 1 (CO)-pyrazol-5-one, in detail L 1 H, R 1 =C 6 H 5 ; L 2 H, R 1 =CH 3 ; L 3 H, R 1 =CF 3 ; L 4 H, R 1 =C 6 H 11 ; L 5 H, R 1 =C 6 H 5 CH 2 ; L 6 H, R 1 =(C 6 H 5 ) 2 CH; R=C 6 H 5 , p -CH 3 C 6 H 4 , C 6 H 5 CH 2 or C 6 H 11 ) and [Cu(L) 2 ] (L=L 4 , L 5 and L 6 ) have been synthesised and characterised by analytical and spectroscopic techniques

  摘要新的中性衍生物[Cu（L）（PR 3）2]（LH = 1-苯基-3-甲基-4-R 1（CO）-吡唑-5-酮，更详细地为L 1 H，R 1 ＝ C 6 H 5； L 2 H，R 1 ＝ CH 3； L 3 H，R 1 ＝ CF 3； L 4 H，R 1 ＝ C 6 H 11； L 5 H，R 1 ＝ C 6 H 5 CH 2； L 6 H，R 1 =（C 6 H 5）2 CH； R = C 6 H 5，对-CH 3 C 6 H 4，C 6 H 5 CH 2或C 6 H 11）和[Cu（ L）2]（L ＝ L 4，L 5和L 6）已经合成并且通过分析和光谱技术表征。解析了[Cu（L 1）（PCy 3）2]，[Cu（L 5）（PPh 3）2]和[Cu（L 6）（PPh 3）2]的X射线晶体和分子结构。 ，其中铜原子存在于严重扭曲的四面体CuO 2 P 2环境中。键合角度PCuP，PCuO和OCuO受PR
• Tin( <scp>II</scp> ) and Lead( <scp>II</scp> ) 4‐Acyl‐5‐pyrazolonates: Synthesis, Spectroscopic and X‐ray Structural Characterization
  作者：Claudio Pettinari、Fabio Marchetti、Riccardo Pettinari、Augusto Cingolani、Eleonora Rivarola、Christine Phillips、Joseph Tanski、Miriam Rossi、Francesco Caruso

  DOI：10.1002/ejic.200400225

  日期：2004.9

  β-diketonate Sn(Q)2 complexes [HQ = 1-R1-3-R3-4-R4(C=O)-pyrazol-5-one; HQC: R1 = Ph, R3 = Me, R4 = Cy; HQS: R1 = Ph, R3 = Me, R4 = CHPh2; HQL: R1 = Ph, R3 = Me, R4 = CH2Ph; HQT: R1 = Ph, R3 = Me, R4 = CH2tBu; HQE: R1 = Ph, R3 = Me, R4 = Et; HQB: R1 = Ph, R3 = Me, R4 = tBu; HQW: R1 = Ph, R3 = Me, R4 = p-(tBu)Ph; HQR: R1 = Ph, R3 = Me, R4 = p-[(CH2)5CH3]Ph; HQN: R1 = p-NO2Ph, R3 = Me, R4 = Ph; HQM: R1 =

  新型锡 (II) β-二酮 Sn(Q)2 配合物 [HQ = 1-R1-3-R3-4-R4(C=O)-pyrazol-5-one; HQC：R1 = Ph，R3 = Me，R4 = Cy；HQS：R1 = Ph，R3 = Me，R4 = CHPh2；HQL：R1 = Ph，R3 = Me，R4 = Ph；HQT：R1 = Ph，R3 = Me，R4 = tBu；HQE：R1 = Ph，R3 = Me，R4 = Et；HQB：R1 = Ph，R3 = Me，R4 = tBu；HQW：R1 = Ph，R3 = Me，R4 = p-(tBu)Ph；HQR：R1 = Ph，R3 = Me，R4 = p-[(CH2)5CH3]Ph；HQN：R1 = p-NO2Ph，R3 = Me，R4 = Ph；HQM：R1 = Me，R3 = Me，R4 = Ph；总部：R1 = 我，R3 = 我，R4
• Synthesis, Characterization and Crystal Structure of 1-Phenyl-3-methyl-4-(salicylidene hydrazide)-phenylethylene-pyrazolone-5
  作者：Li Zhang、Guan-Cheng Xu、Lang Liu、Guang-Fei Liu、Dian-Zeng Jia

  DOI：10.1007/s10870-007-9282-x

  日期：2008.2

  A new compound 1-phenyl-3-methyl-4-(salicylidene hydrazide)-phenylethylene-pyrazolone-5 (PMPeP-SHZ) has been synthesized and characterized by elemental analysis, IR spectrum, MS and single crystal X-ray diffraction. The compound crystallizes in a monoclinic, space group P2(1)/c with cell parameters: a = 10.8275(19) Å, b = 24.689(4) Å, c = 9.7167(16) Å and β = 95.127(4)°, Z = 4, S = 1.097. In the crystal structure, the compound presents in the diketo form. The structure exhibits both intra- and intermolecular hydrogen bonding and the molecules are interlinked through hydrogen bonds forming an infinite 2D network. The fluorescent result shows blue emission at room temperature in solid state. Synthesis, Characterization and Crystal Structure of 1-Phenyl-3- methyl-4-(salicylidene hydrazide)-phenylethylene-pyrazolone-5 Li Zhang, Guan-Cheng Xu, Lang Liu, Guang-Fei Liu, and Dian-Zeng Jia*

  通过元素分析、红外光谱、质谱和单晶 X 射线衍射，合成了一种新化合物 1-苯基-3-甲基-4-(水杨酰肼)-苯乙烯吡唑酮-5 (PMPeP-SHZ)。该化合物呈单斜晶体，空间群为 P2(1)/c，晶胞参数为：a = 10.8275(19) 埃，b = 24.689(4) Å, c = 9.7167(16) Å and β = 95.127(4)°, Z = 4, S = 1.097.在晶体结构中，该化合物呈二酮形式。该结构显示出分子内和分子间的氢键，分子通过氢键相互连接，形成一个无限的二维网络。荧光结果显示，该化合物在室温固态下发出蓝色荧光。
• (4‐Acyl‐5‐pyrazolonato)titanium Derivatives: Oligomerization, Hydrolysis, Voltammetry, and DFT Study
  作者：Francesco Caruso、Lou Massa、Asta Gindulyte、Claudio Pettinari、Fabio Marchetti、Riccardo Pettinari、Massimo Ricciutelli、Juan Costamagna、Juan Carlos Canales、Joseph Tanski、Miriam Rossi

  DOI：10.1002/ejic.200300135

  日期：2003.9

  Twenty 4-acyl-5-pyrazolonato (Q) titanium derivatives of varied nuclearity have been synthesized from Ti(OR)4 or TiCl4 and characterized with spectroscopic methods (IR, NMR, ESI-MS). While Ti−(β-diketonato) cleavage is not seen in isolated solids, Ti−O(alkoxy) (or Ti−Cl) bonds cleave upon hydrolysis, leading to several structural forms, including oligomers. Ionic Q species with no Ti, i.e., obtained

  已经从 Ti(OR)4 或 TiCl4 合成了 20 种不同核度的 4-acyl-5-pyrazolonato (Q) 钛衍生物，并用光谱方法（IR、NMR、ESI-MS）进行了表征。虽然在孤立的固体中看不到 Ti-（β-二酮）裂解，但 Ti-O（烷氧基）（或 Ti-Cl）键在水解时裂解，导致多种结构形式，包括低聚物。通过 ESI-MS 可以看到一些 Ti-Q 衍生物没有 Ti，即在 Ti-Q 裂解后获得的离子 Q 物种，这也表明给定物种的核度不同，例如，孤立的多核 [Q2Ti-μ- O]n 有几个“n”值。单核钛配合物是在严格的无水条件下获得的。已使用 DFT 方法分析了单核物质 (QT)2Ti(OCH3)2、QT = 3-methyl-4-(neopentylcarbonyl)-1-phenylpyrazol-5-onato 的顺式结构。反式影响是解释几组 Ti-O 键的主要驱动力。顺式立体异构体之一的能量比其他两种高