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Home Halogens 1H-Pyrazole-4-carboxylic acid, 1-[4-[(2,3,3-trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluoromethyl)-, ethyl ester

1H-Pyrazole-4-carboxylic acid, 1-[4-[(2,3,3-trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluoromethyl)-, ethyl ester

CAS No.:
1160514-60-2
Catalog Number:
AG000BGZ
Molecular Formula:
C16H11Cl3F3N3O3
Molecular Weight:
456.6310
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$91
- +
5mg
99%
1 week
United States
$168
- +
10mg
99%
1 week
United States
$223
- +
25mg
99%
1 week
United States
$404
- +
50mg
99%
1 week
United States
$640
- +
Product Description
Catalog Number:
AG000BGZ
Chemical Name:
1H-Pyrazole-4-carboxylic acid, 1-[4-[(2,3,3-trichloro-1-oxo-2-propen-1-yl)amino]phenyl]-5-(trifluoromethyl)-, ethyl ester
CAS Number:
1160514-60-2
Molecular Formula:
C16H11Cl3F3N3O3
Molecular Weight:
456.6310
MDL Number:
MFCD00178741
IUPAC Name:
ethyl 1-[4-(2,3,3-trichloroprop-2-enoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
InChI:
InChI=1S/C16H11Cl3F3N3O3/c1-2-28-15(27)10-7-23-25(12(10)16(20,21)22)9-5-3-8(4-6-9)24-14(26)11(17)13(18)19/h3-7H,2H2,1H3,(H,24,26)
InChI Key:
RZHGONNSASQOAY-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl
Properties
Complexity:
621  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.982g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
456.627g/mol
Monoisotopic Mass:
454.982g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8  
Literature
Title Journal
High-speed microwave-assisted synthesis of the trifluoromethylpyrazol-derived canonical transient receptor potential (TRPC) channel inhibitor Pyr3. ChemMedChem 20091101
Selective and direct inhibition of TRPC3 channels underlies biological activities of a pyrazole compound. Proceedings of the National Academy of Sciences of the United States of America 20090331
Properties