Cas no 497833-12-2 (1H-Pyrazole-3-carboxylic acid, 4-bromo-1-phenyl-5-(trifluoromethyl)-)
497833-12-2 structure
Product Name:1H-Pyrazole-3-carboxylic acid, 4-bromo-1-phenyl-5-(trifluoromethyl)-
CAS No:497833-12-2
MF:C11H6BrF3N2O2
MW:335.076752185822
CID:1532196
PubChem ID:11013085
Update Time:2025-04-21
1H-Pyrazole-3-carboxylic acid, 4-bromo-1-phenyl-5-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
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- 1H-Pyrazole-3-carboxylic acid, 4-bromo-1-phenyl-5-(trifluoromethyl)-
- 4-bromo-1-phenyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
- 4-Bromo-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
- DTXSID00451917
- 497833-12-2
-
- Inchi： 1S/C11H6BrF3N2O2/c12-7-8(10(18)19)16-17(9(7)11(13,14)15)6-4-2-1-3-5-6/h1-5H,(H,18,19)
- InChI Key： INUAECNDSVRTJG-UHFFFAOYSA-N
- SMILES： BrC1C(C(=O)O)=NN(C2C=CC=CC=2)C=1C(F)(F)F
Computed Properties
- Exact Mass: 333.95648
- Monoisotopic Mass: 333.95647g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 347
- 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: 3.4
- Topological Polar Surface Area: 55.1?2
Experimental Properties
- PSA: 55.12
1H-Pyrazole-3-carboxylic acid, 4-bromo-1-phenyl-5-(trifluoromethyl)- Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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