Cas no 62538-27-6 (1H-Pyrazole-4-carboxylic acid, 3-acetyl-5-methyl-, ethyl ester)
62538-27-6 structure
Product Name:1H-Pyrazole-4-carboxylic acid, 3-acetyl-5-methyl-, ethyl ester
CAS No:62538-27-6
MF:C9H12N2O3
MW:196.203182220459
CID:441208
PubChem ID:12333114
Update Time:2025-04-19
1H-Pyrazole-4-carboxylic acid, 3-acetyl-5-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-4-carboxylic acid, 3-acetyl-5-methyl-, ethyl ester
- ethyl 3-acetyl-5-methyl-1H-pyrazole-4-carboxylate
- 62538-27-6
- DTXSID80490869
- 3-acetyl-5-methyl-1h-pyrazole-4-carboxylic acid ethyl ester
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- Inchi： 1S/C9H12N2O3/c1-4-14-9(13)7-5(2)10-11-8(7)6(3)12/h4H2,1-3H3,(H,10,11)
- InChI Key： WZRKQUMQKBURNN-UHFFFAOYSA-N
- SMILES： O(CC)C(C1C(C(C)=O)=NNC=1C)=O
Computed Properties
- Exact Mass: 196.08486
- Monoisotopic Mass: 196.08479225g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 242
- 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: 0.9
- Topological Polar Surface Area: 72?2
Experimental Properties
- PSA: 72.05
1H-Pyrazole-4-carboxylic acid, 3-acetyl-5-methyl-, ethyl ester Related Literature
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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3. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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