N-(3,5-dinitro-1H-pyrazol-4-yl)nitramide compound with hydrazinecarbohydrazide (1:1) | 1373214-35-7

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: N-(3,5-dinitro-1H-pyrazol-4-yl)nitramide compound with hydrazinecarbohydrazide (1:1)
• CAS: 1373214-35-7
• 化学式: CH₆N₄O*C₃H₂N₆O₆
• 分子量: 308.17
• InChiKey: BYYHECGAGWDKTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.14
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  263.3
• 氢给体数：
  6.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  silver 4-nitramino-3,5-dinitropyralate 、 carbohydrazine dihydrochloride 以 水 为溶剂， 反应 2.0h， 以93%的产率得到N-(3,5-dinitro-1H-pyrazol-4-yl)nitramide compound with hydrazinecarbohydrazide (1:1)
  参考文献：
  名称：

  4-Nitramino-3,5-dinitropyrazole-Based Energetic Salts

  摘要：

  Abstract4‐Nitramino‐3,5‐dinitropyrazole was prepared and stabilized through the formation of its ammonium salt. With selected cations, 14 nitrogen‐rich energetic salts were synthesized in high yield by metathesis reactions. These salts were fully characterized by 1H, 13C NMR, and IR spectroscopy and elemental analysis. Additionally, the structures of the ammonium, 3,4,5‐triaminotriazolium, and biguanidinium salts were confirmed by single‐crystal X‐ray diffraction. Based on experimental and calculated values, the 4‐nitramino‐3,5‐dinitropyrazolate salts show properties, such as decomposition temperatures (115–229 °C), detonation pressures (23.27–37.42 GPa) and velocities (7713–9013 ms−1), and impact sensitivities (5–40 J) that place them with energetics such as RDX and TATB.

  DOI：

  10.1002/chem.201102773