基本情報
- CAS
68541-06-0- 標準SMILES
CCOC(=O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1C=CC=C1C(=O)N(C)C(=O)N(C)C1=O- InChIKey
LPWLXKNBOCPXEE-UHFFFAOYSA-N- 分子式
- C21H20N4O9S
- 平均分子量
- 504.5 g/mol
- 単同位体質量
- 504.0950994
名称と識別子
- 優先名称
- 3-Ethyl 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-(3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propen-1-yl)-1H-pyrazole-3-carboxylate
- IUPAC
- 4-[4-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-enyl]-3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
名称と別名
68541-06-03-Ethyl 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-(3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propen-1-yl)-1H-pyrazole-3-carboxylate3-Ethyl 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propen-1-yl]-1H-pyrazole-3-carboxylateRefChem:2790641H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propenyl]-, 3-ethyl esterDTXSID20887451LPWLXKNBOCPXEE-UHFFFAOYSA-N1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propen-1-yl]-, 3-ethyl esterNS000631124-{4-[3-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonic acid
データベース識別子
- CAS
68541-06-0- PubChem CID
- 110523
- DTXSID
DTXSID20887451- EC Number
- 271-339-1
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 179 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 10
- 回転可能結合数
- 7
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 1,120
化学と産業
用途と製造
General Manufacturing Information1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[3-(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1-propen-1-yl]-, 3-ethyl ester: INACTIVE
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