| CAS Number | 949654-67-5 |
| Catalog Number | AG019KY8 |
| Chemical Name | 1-[3-(trifluoromethyl)phenyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one |
| IUPAC Name | 1-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one |
| InChI | InChI=1S/C12H7F3N4O/c13-12(14,15)7-2-1-3-8(4-7)19-10-9(5-18-19)11(20)17-6-16-10/h1-6H,(H,16,17,20) |
| InChI Key | ACCXPRCBLWJUGW-UHFFFAOYSA-N |
| MDL Number | MFCD09802114 |
| Molecular Formula | C12H7F3N4O |
| Molecular Weight | 280.2054 |
| SMILES | FC(C1=CC(N2C3=C(C(NC=N3)=O)C=N2)=CC=C1)(F)F |
| Synonyms | 1-[3-(trifluoromethyl)phenyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one,
949654-67-5,
1-[3-(trifluoromethyl)phenyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one,
AC1Q4ISR,
CTK7H0303,
ZINC12769717,
AKOS009144464,
MCULE-2475194893,
NE19962,
EN300-28967,
Z235361935,
|
| Complexity | 425 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.21g/mol |
| Monoisotopic Mass | 280.057g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 59.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number