| CAS Number | 864426-78-8 |
| Catalog Number | AG00IE2I(AGN-PC-0V5CYY) |
| Chemical Name | Ethyl 1-methyl-3-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxylate |
| IUPAC Name | ethyl 2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate |
| InChI | InChI=1S/C14H13F3N2O2/c1-3-21-13(20)12-8-11(18-19(12)2)9-4-6-10(7-5-9)14(15,16)17/h4-8H,3H2,1-2H3 |
| InChI Key | OPKGCYUXZNHKCJ-UHFFFAOYSA-N |
| MDL Number | MFCD17193486 |
| Molecular Formula | C14H13F3N2O2 |
| Molecular Weight | 298.2604 |
| SMILES | CCOC(=O)C1=CC(=NN1C)C1=CC=C(C=C1)C(F)(F)F |
| Synonyms | ETHYL 1-METHYL-3-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOLE-5-CARBOXYLATE,
864426-78-8,
SCHEMBL4685138,
OPKGCYUXZNHKCJ-UHFFFAOYSA-N,
MFCD17193486,
ZINC66054536,
AS-35467,
AX8266439,
CS-0061576,
X-1896,
1-Methyl-3-[4-(trifluoromethyl)phenyl]-1h-pyrazole-5-carboxylic acid ethyl ester,
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-[4-(trifluoromethyl)phenyl]-,ethyl ester,
2-methyl-5-(4-trifluoromethyl-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester,
|
| Complexity | 368 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.265g/mol |
| Monoisotopic Mass | 298.093g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
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