pyrazolide | 23303-11-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: pyrazolide
• 英文别名: pyrazole anion；pyrazolate；pyz(1-)；Pyrazol-1-ide；pyrazol-2-ide
• CAS: 23303-11-9
• 化学式: C₃H₃N₂
• 分子量: 67.0702
• InChiKey: LBLQPCAYBXWESC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  13.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [(C5Me5)RhCl(6-(carboxymethyl)-4-methyl-2-hydroxypyridine(-H))] 、 pyrazolide 以 not given 为溶剂， 生成 [(C5Me5)Rh(pyrazolato)(6-(carboxymethyl)-4-methyl-2-hydroxypyridine(-H))]
  参考文献：
  名称：

  Coordination Chemistry of a Model for the GP Cofactor in the Hmd Hydrogenase:  Hydrogen-Bonding and Hydrogen-Transfer Catalysis

  摘要：

  Cp*M2+ complexes (M = Rh, Ir; CP* = C5Me5) are described for 6-(carboxymethyl)-4-methyl-2-hydroxypyridine (cmhpH(2)), an analogue of the guanylylpyridone cofactor in the hydrogenase Hmd.. Three findings indicate that Cp*M(Hcmhp)(+) stabilizes the binding of hydrogen-bond acceptors to the sixth coordination site: (i) water binds in preference to Cl-, (ii) the adduct Cp*Rh(cmhp)(2-hydroxypyridine) exhibits a very short intramolecular hydrogen bond (r(o-o) = 2.38 angstrom; H-1 NMR delta(H) 17.2), and (iii) Cp*lr(cmhpH)Cl efficiently catalyzes the dehydrogenation of PhCH(OH)Me to PhC(O)Me.

  DOI：

  10.1021/ic7018692
• 作为产物：
  描述：

  吡唑 以 乙腈 为溶剂， 生成 pyrazolide
  参考文献：
  名称：

  摘要：

  The reactions of pyrazole, 3,5-dimethylpyrazole, and its 4-nitro derivatives with 1,4-dimethoxybenzene during undivided amperostatic electrolysis in MeCN (CH2Cl2) were studied. The basicity of the medium, which depends on the solvent nature, the nature and concentration of pyrazole and the acid-base properties of additives, and the amount of electricity passed determine the yield and relative content of the target products, viz., 1,4-dimethoxy-2-(pyrazol-1-yl)benzenes (1) and 1,4-dimethoxy-1,4-di(pyrazol-1-yl)cyclohexa-2,5-dienes (2). The process occurs mainly through the interaction of the nonionized solvato complex of pyrazole with the 1,4-dimethoxybenzene radical cation and affords radical intermediates structurally similar to compounds 1 and 2. The key stage of the process determining the 1 : 2 ratio is the rearrangement of the intermediately produced 1,4-dimethoxy-1-(pyrazol-1-yl)arenonium cation to the 1-(pyrazol-1-yl)-2,5-dimethoxyarenonium cation.

  DOI：

  10.1023/a:1019661618450

文献信息

• Effects of changes in the ligands on the skeleton and the catalytic activity of some new rhodium complexes with pyrazolato moieties
  作者：Herbert Schumann、Holger Hemling、Vadde Ravindar、Yacoub Badrieh、Jochanan Blum

  DOI：10.1016/0022-328x(94)88075-1

  日期：1994.5

  Whereas the reaction of [Rh(CO)2(μ-pz)]2 (where pz is either a pyrazolato or 3,5-dimethylpyrazolato group) with 3-(diphenylphosphino)benzoic acid and (2-formylphenyl) diphenylphosphine gives the dinuclearic complexes [Rh(CO)(Ph2P-3-C6H4COOH)(μ- pz)]2 (1 and 2) and [Rh(CO)(Ph2P-2-C6H4CHO)(μ-pz)]2 (5 and 6) respectively, 2-(diphenylphosphino)benzoic acid gives the monorhodium compounds R) (3 and 4).

  而[Rh（CO）2（μ-pz）] 2（其中pz为吡唑并或3,5-二甲基吡唑并基）与3-（二苯基膦基）苯甲酸和（2-甲酰基苯基）二苯膦的反应则为双核配合物[Rh（CO）（Ph 2 P-3-C 6 H 4 COOH）（μ-pz）] 2（1和2）和[Rh（CO）（Ph 2 P-2-C 6 H 4 CHO） （μ-pz）] 2（5和6），2-（二苯基膦基）苯甲酸生成单铑化合物R ）（3和4）。Rh（CO）（H）（Ph 2 P-2-C 6 H 4 COO）（3）和[Rh（CO）（Ph 2 P-2-C 6 H 4 CHO）（μ- ）]的结构通过X射线衍射分析确定了图2（6）。单铑和二铑络合物均在120℃和28atm的CO和H 2压力下催化无环和环状烯烃的加氢甲酰化。在70–90°C下，具有3-（二苯基膦基）苯甲酸部分的双核配合物比单铑化合物具有更高的活性。
• Polymorphism in Fe[(<i>p</i>-IC₆H₄)B(3-Mepz)₃]₂ (pz = Pyrazolyl):  Impact of Supramolecular Structure on an Iron(II) Electronic Spin-State Crossover
  作者：Daniel L. Reger、James R. Gardinier、Mark D. Smith、Ahmed M. Shahin、Gary J. Long、Leila Rebbouh、Fernande Grandjean

  DOI：10.1021/ic048406q

  日期：2005.3.21

  independent of other electronic perturbations, on the spin-state crossover. The first polymorph of Fe[(p-IC6H4)B(3-Mepz)3]2 has a highly organized three-dimensional supramolecular structure and does not undergo a spin-state crossover upon cooling to 4 K. The second polymorph of Fe[(p-IC6H4)B(3-Mepz)3]2 has a stacked two-dimensional supramolecular structure, a structure that is clearly less well organized

  通过用Li（t）Bu和SiMe3Cl将I2C6H4转化为IC6H4SiMe3，然后用BBr3转化为IC6H4BBr2，制备了新的配体Na [（p-IC6H4）B（3-Rpz）3]（R = H，Me）与3当量的（未）取代的吡唑和1当量的NaO（t）Bu反应。这些新的配体与FeBr2反应，生成紫色的低旋转Fe [（p-IC6H4）B（pz）3] 2或无色的高旋转的Fe [（p-IC6H4）B（3-Mepz）3] 2 。根据结晶条件，Fe [（p-IC6H4）B（3-Mepz）3] 2既可以作为两种多晶型物，也可以作为二氯甲烷的溶剂化物存在。通过变温X射线晶体学，磁化率和Mossbauer光谱对这些多晶型物的检查发现，每种多晶型物的电子自旋态交叉特性不同，并且可以洞悉晶体堆积的影响，而不受其他电子扰动的影响，在自旋态交叉。Fe [（p-IC6H4）B（3-Mepz）3] 2的第一个多晶型物具有高度组织的三维超分子结构，冷却至4
• Models for strong interactions in proteins and enzymes. 1. Enhanced acidities of principal biological hydrogen donors
  作者：Michael. Mautner

  DOI：10.1021/ja00218a013

  日期：1988.5
• Niyazymbetov, Murat E.; Rongfeng, Zhou; Evans, Dennis H., Journal of the Chemical Society. Perkin transactions II, 1996, # 9, p. 1957 - 1962
  作者：Niyazymbetov, Murat E.、Rongfeng, Zhou、Evans, Dennis H.

  DOI：——

  日期：——
• Copper(II) hemocyanin models
  作者：Vickie McKee、Jeffrey V. Dagdigian、Robert Bau、Christopher A. Reed

  DOI：10.1021/ja00413a054

  日期：1981.11