| CAS Number | 641639-55-6 |
| Catalog Number | AG00EFF8(AGN-PC-0TBNVG) |
| Chemical Name | Methyl 5-(4-methylsulfanyl-phenyl)-1-(4-trifluoromethyl-phenyl)-1h-pyrazole-3-carboxylate |
| IUPAC Name | methyl 5-(4-methylsulfanylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate |
| InChI | InChI=1S/C19H15F3N2O2S/c1-26-18(25)16-11-17(12-3-9-15(27-2)10-4-12)24(23-16)14-7-5-13(6-8-14)19(20,21)22/h3-11H,1-2H3 |
| InChI Key | KSGGVVZMQIRRLK-UHFFFAOYSA-N |
| MDL Number | MFCD04973408 |
| Molecular Formula | C19H15F3N2O2S |
| Molecular Weight | 392.3948 |
| SMILES | CSC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)C(F)(F)F)C(=O)OC |
| Synonyms | 641639-55-6,
Methyl 1-(4-(trifluoromethyl)phenyl)-5-(4-(methylthio)phenyl)-1H-pyrazole-3-carboxylate,
METHYL 5-(4-METHYLSULFANYL-PHENYL)-1-(4-TRIFLUOROMETHYL-PHENYL)-1H-PYRAZOLE-3-CARBOXYLATE,
methyl 5-(4-(methylthio)phenyl)-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylate,
Methyl 5-(4-methylsulfanylphenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylate,
C19H15F3N2O2S,
1H-Pyrazole-3-carboxylicacid, 5-[4-(methylthio)phenyl]-1-[4-(trifluoromethyl)phenyl]-, methyl ester,
SCHEMBL3870911,
CTK5C0856,
DTXSID80621499,
ZINC2540640,
MFCD04973408,
AKOS027327744,
RP07105,
RT-013844,
Y9702,
Q-9072,
J-521724,
Methyl 5-[4-(methylsulfanyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate,
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| Complexity | 504 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 392.081g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 392.396g/mol |
| Monoisotopic Mass | 392.081g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 69.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.1 |
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Certificate of Analysis
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