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3-cyclopropyl-alpha-hydroxy-2,5-dihydro-5-oxo-1-phenyl-alpha-trifluoromethyl-1H-pyrazole-4-acetic acid methyl ester 分子结构式
HCID66701601

3-cyclopropyl-alpha-hydroxy-2,5-dihydro-5-oxo-1-phenyl-alpha-trifluoromethyl-1H-pyrazole-4-acetic acid methyl ester

methyl 2-(5-cyclopropyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C16H15F3N2O4356.3 g/mol
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IDENTITY

结构与身份

标准SMILES
COC(=O)C(O)(c1c(C2CC2)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIKey
KGOYDIWEOVMYIJ-UHFFFAOYSA-N
分子式
C16H15F3N2O4
平均分子量
356.3 g/mol
单同位素质量
356.09839145

COMPUTED

结构计算性质

已同步
XLogP
2.8
极性表面积
78.9 Ų
氢键供体
2
氢键受体
8
可旋转键
5
重原子
25
形式电荷
0
复杂度
609

ALIASES

名称与别名

共 2 条
3-cyclopropyl-alpha-hydroxy-2,5-dihydro-5-oxo-1-phenyl-alpha-trifluoromethyl-1H-pyrazole-4-acetic acid methyl esterSCHEMBL486637

REACTIONS

参与反应

3 条
HRID 424909 反应方程式

uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08106086B2

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HRID 424910 反应方程式

uspto-grants-2012_01 · 10.6084/m9.figshare.5104873.v1 · US08106086B2

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HRID 803319 反应方程式

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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