Cas no 957129-39-4 (1H-Pyrazole-3-carboxylic acid, 5-ethyl-4-methyl-, ethyl ester)
957129-39-4 structure
Product Name:1H-Pyrazole-3-carboxylic acid, 5-ethyl-4-methyl-, ethyl ester
CAS No:957129-39-4
MF:C9H14N2O2
MW:182.219662189484
CID:5667175
Update Time:2023-09-11
1H-Pyrazole-3-carboxylic acid, 5-ethyl-4-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- 1H-Pyrazole-3-carboxylic acid, 5-ethyl-4-methyl-, ethyl ester
- Ethyl 5-ethyl-4-methyl-1H-pyrazole-3-carboxylate
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- Inchi： 1S/C9H14N2O2/c1-4-7-6(3)8(11-10-7)9(12)13-5-2/h4-5H2,1-3H3,(H,10,11)
- InChI Key： IZNPVQCDMDMULJ-UHFFFAOYSA-N
- SMILES： N1C(CC)=C(C)C(C(OCC)=O)=N1
Computed Properties
- Exact Mass: 182.106
- Monoisotopic Mass: 182.106
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 185
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
Experimental Properties
- Density: 1.107±0.06 g/cm3(Predicted)
- Boiling Point: 326.4±30.0 °C(Predicted)
- pka: 12.55±0.50(Predicted)
1H-Pyrazole-3-carboxylic acid, 5-ethyl-4-methyl-, ethyl ester Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Masrudin Md Yusoff,Muggundha Raoov,Noorfatimah Yahaya,Noorashikin Md Salleh RSC Adv., 2017,7, 35832-35844
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Mei Zhang,Jingjing Guo,Tingting Liu,Zhanyu He,Majeed Irfan,Zujin Zhao,Zhuo Zeng J. Mater. Chem. C, 2020,8, 14919-14924
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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