Cas no 105020-45-9 (1H-Pyrazole-3-carboxylicacid, 4-cyano-, methyl ester)
105020-45-9 structure
Product Name:1H-Pyrazole-3-carboxylicacid, 4-cyano-, methyl ester
CAS No:105020-45-9
MF:C6H5N3O2
MW:151.122800588608
CID:126577
PubChem ID:13723782
Update Time:2025-04-18
1H-Pyrazole-3-carboxylicacid, 4-cyano-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-3-carboxylicacid, 4-cyano-, methyl ester
- 1H-Pyrazole-3-carboxylicacid,4-cyano-,methylester(9CI)
- methyl 4-cyano-1H-pyrazole-5-carboxylate
- D87101
- 105020-45-9
- methyl 4-cyano-1H-pyrazole-3-carboxylate
- DTXSID70547679
- methyl4-cyano-1H-pyrazole-3-carboxylate
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- Inchi： 1S/C6H5N3O2/c1-11-6(10)5-4(2-7)3-8-9-5/h3H,1H3,(H,8,9)
- InChI Key： FZMAIXSFOQAPCI-UHFFFAOYSA-N
- SMILES： O(C)C(C1=C(C#N)C=NN1)=O
Computed Properties
- Exact Mass: 151.038176411g/mol
- Monoisotopic Mass: 151.038176411g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 207
- 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
- XLogP3: 0.1
- Topological Polar Surface Area: 78.8?2
Experimental Properties
- PSA: 78.77000
- LogP: 0.06798
1H-Pyrazole-3-carboxylicacid, 4-cyano-, methyl ester Related Literature
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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