| CAS Number | 1393125-56-8 |
| Catalog Number | AG001APY(AGN-PC-0WAZ9L) |
| Chemical Name | 1-(4-nitrophenyl)-4-(trifluoromethyl)-1H-pyrazole |
| IUPAC Name | 1-(4-nitrophenyl)-4-(trifluoromethyl)pyrazole |
| InChI | InChI=1S/C10H6F3N3O2/c11-10(12,13)7-5-14-15(6-7)8-1-3-9(4-2-8)16(17)18/h1-6H |
| InChI Key | UYTHUHCQEWRQLK-UHFFFAOYSA-N |
| MDL Number | MFCD28023542 |
| Molecular Formula | C10H6F3N3O2 |
| Molecular Weight | 257.1687 |
| SMILES | FC(F)(F)C=1(C=NN(C=1)C2(=CC=C([N+](=O)[O-])C=C2)) |
| Synonyms | 1-(4-nitrophenyl)-4-(trifluoromethyl)-1H-pyrazole,
1393125-56-8,
SCHEMBL11900129,
UYTHUHCQEWRQLK-UHFFFAOYSA-N,
KS-00001Q1O,
AKOS025393349,
ZINC145460207,
DK-0728,
PC210006,
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| Complexity | 311 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.172g/mol |
| Monoisotopic Mass | 257.041g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
Lot Number