Cas no 330937-69-4 (1H-Pyrazole-5-carbonylchloride, 1,3,4-trimethyl-)
330937-69-4 structure
Product Name:1H-Pyrazole-5-carbonylchloride, 1,3,4-trimethyl-
CAS No:330937-69-4
MF:C7H9ClN2O
MW:172.61216044426
CID:301729
PubChem ID:45081425
Update Time:2025-04-19
1H-Pyrazole-5-carbonylchloride, 1,3,4-trimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole-5-carbonylchloride, 1,3,4-trimethyl-
- 1,3,4-Trimethylpyrazole-5-carbonylchloride
- 2,4,5-trimethylpyrazole-3-carbonyl chloride
- 330937-69-4
- 1,3,4-TRIMETHYL-1H-PYRAZOLE-5-CARBONYL CHLORIDE
- SCHEMBL3056019
- DTXSID90664594
-
- Inchi： 1S/C7H9ClN2O/c1-4-5(2)9-10(3)6(4)7(8)11/h1-3H3
- InChI Key： HLQNVOVTQPHQLZ-UHFFFAOYSA-N
- SMILES： ClC(C1=C(C)C(C)=NN1C)=O
Computed Properties
- Exact Mass: 172.04047
- Monoisotopic Mass: 172.04
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 174
- 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
- Topological Polar Surface Area: 34.9A^2
- XLogP3: 1.8
Experimental Properties
- PSA: 34.89
1H-Pyrazole-5-carbonylchloride, 1,3,4-trimethyl- Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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