| CAS Number | 1017781-23-5 |
| Catalog Number | AG0005H2(AGN-PC-09RRJP) |
| Chemical Name | 5-(4-Methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid |
| 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 |
| MDL Number | MFCD04115084 |
| Molecular Formula | C18H13F3N2O2S |
| Molecular Weight | 378.3682 |
| SMILES | CSc1ccc(cc1)c1cc(nn1c1ccc(cc1)C(F)(F)F)C(=O)O |
| Synonyms | 1017781-23-5,
5-(4-(Methylthio)phenyl)-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid,
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,
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]-,
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| 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 |
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Certificate of Analysis
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