基本情報
- CAS
16926-70-8- 標準SMILES
CCOC(=O)c1ccc(N=NC2C(=O)N(c3ccccc3)N=C2C)cc1- InChIKey
JBMWOJWZSMCBJJ-UHFFFAOYSA-N- 分子式
- C19H18N4O3
- 平均分子量
- 350.4 g/mol
- 単同位体質量
- 350.13789045
名称と識別子
- 優先名称
- Benzoic acid, 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-, ethyl ester
- IUPAC
- ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate
名称と別名
DTXSID20884945Benzoic acid, 4-(2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl)-, ethyl esterBenzoic acid, 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-, ethyl esterRefChem:565942DTXCID80102436216926-70-8ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoateBenzoic acid, 4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)-, ethyl esterBenzoic acid, 4-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-, ethyl esterethyl 4-[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazenyl]benzoateEthyl 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]benzoateEINECS 240-992-4
名称をさらに表示
NSC 114439BRN 0898877Ethyl 4-((3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl)benzoateJBMWOJWZSMCBJJ-UHFFFAOYSA-NNSC114439p-((3-Methyl-5-oxo-1-phenyl-2-pyrazolin-4-yl)azo)benzoic acid ethyl esterUNII-9K28F5423WEthyl 4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)benzoate
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 83.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 6
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 575
化学と産業
用途と製造
General Manufacturing InformationBenzoic acid, 4-[2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)diazenyl]-, ethyl ester: INACTIVE
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