HCID57826389

5-chloro-4-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylic acid

5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxylic acid

C9H7ClN2O2S242.68 g/molCAS 1047630-55-6

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IDENTITY

结构与身份

标准SMILES: Cn1nccc1-c1cc(C(=O)O)sc1Cl
InChIKey: KBOSDMHARWSTCV-UHFFFAOYSA-N
分子式: C9H7ClN2O2S
平均分子量: 242.68 g/mol
单同位素质量: 241.9916763

COMPUTED

结构计算性质

已同步

XLogP: 2.4
极性表面积: 83.4 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 2
重原子: 15
形式电荷: 0
复杂度: 266

ALIASES

名称与别名

共 14 条

1047630-55-65-chloro-4-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylic acid5-chloro-4-(1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxylic Acid5-chloro-4-(2-methylpyrazol-3-yl)thiophene-2-carboxylic acidSCHEMBL1529584KBOSDMHARWSTCV-UHFFFAOYSA-NDTXSID801171650MFCD30489217AKOS030527707AS-71791DB-196542CS-0062166W168075-chloro-4-(1-methyl-1H-pyrazol-5-yl)thiophene-2-carboxylicacid

REACTIONS

参与反应

36 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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

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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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