Cas no 61803-14-3 (1H-Pyrazole, 5-chloro-3-ethynyl-1-methyl-)
61803-14-3 structure
Product Name:1H-Pyrazole, 5-chloro-3-ethynyl-1-methyl-
CAS No:61803-14-3
MF:C6H5ClN2
MW:140.570299863815
CID:465645
PubChem ID:12298390
Update Time:2025-04-19
1H-Pyrazole, 5-chloro-3-ethynyl-1-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole, 5-chloro-3-ethynyl-1-methyl-
- 5-chloro-3-ethynyl-1-methylpyrazole
- InChI=1/C6H5ClN2/c1-3-5-4-6(7)9(2)8-5/h1,4H,2H3
- 61803-14-3
- JEWZPPYQEKXYTK-UHFFFAOYSA-
- DTXSID70486014
-
- Inchi： 1S/C6H5ClN2/c1-3-5-4-6(7)9(2)8-5/h1,4H,2H3
- InChI Key： JEWZPPYQEKXYTK-UHFFFAOYSA-N
- SMILES： ClC1=CC(C#C)=NN1C
Computed Properties
- Exact Mass: 140.01425
- Monoisotopic Mass: 140.0141259g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 148
- 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: 1.5
- Topological Polar Surface Area: 17.8?2
Experimental Properties
- PSA: 17.82
1H-Pyrazole, 5-chloro-3-ethynyl-1-methyl- Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
-
Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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