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1017781-23-5,MFCD04115084
Catalog No.:AA0005EA
1017781-23-5 | 5-(4-Methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1h-pyrazole-3-carboxylic acid
Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
≥ 98% (HPLC)
in stock  
$292.00   $205.00
- +
1g
≥ 98% (HPLC)
in stock  
$577.00   $404.00
- +
5g
≥ 98% (HPLC)
in stock  
$1,462.00   $1,023.00
- +
  • Technical Information
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Technical Information
Catalog Number:
AA0005EA
Chemical Name:
5-(4-Methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1h-pyrazole-3-carboxylic acid
CAS Number:
1017781-23-5
Molecular Formula:
C18H13F3N2O2S
Molecular Weight:
378.3682
MDL Number:
MFCD04115084
IUPAC Name:
5-(4-methylsulfanylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
InChI:
InChI=1S/C18H13F3N2O2S/c1-26-14-8-2-11(3-9-14)16-10-15(17(24)25)22-23(16)13-6-4-12(5-7-13)18(19,20)21/h2-10H,1H3,(H,24,25)
InChI Key:
HNIGAKORFNKDPO-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)c1cc(nn1c1ccc(cc1)C(F)(F)F)C(=O)O
Properties
Computed Properties
 
Complexity:
489  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.065g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
378.369g/mol
Monoisotopic Mass:
378.065g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8  

Synonyms
 
1017781-23-5 
5-(4-(Methylthio)phenyl)-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid 
NE63058 
AJ-37925 
AX8289707 
1-(4-(Trifluoromethyl)phenyl)-5-(4-(methylthio)phenyl)-1H-pyrazole-3-carboxylic acid 
1H-Pyrazole-3-carboxylic acid, 5-[4-(methylthio)phenyl]-1-[4-(trifluoromethyl)phenyl]- 
5-(4-METHYLSULFANYL-PHENYL)-1-(4-TRIFLUOROMETHYL-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID 
C18H13F3N2O2S 
5-[4-(Methylsulfanyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid 
DTXSID80696167 
ZINC2527270 
5731AH 
MFCD04115084 
AKOS024260909 
Literature
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