| CAS Number | 65973-99-1 |
| Catalog Number | AG019LNK(AGN-PC-0OFJ1F) |
| Chemical Name | 1-(4-nitrophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one |
| IUPAC Name | 1-(4-nitrophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one |
| InChI | InChI=1S/C11H7N5O3/c17-11-9-5-14-15(10(9)12-6-13-11)7-1-3-8(4-2-7)16(18)19/h1-6H,(H,12,13,17) |
| InChI Key | YFCXTXUHSLKPHQ-UHFFFAOYSA-N |
| MDL Number | MFCD09971577 |
| Molecular Formula | C11H7N5O3 |
| Molecular Weight | 257.2050 |
| SMILES | [O-][N+](C1=CC=C(N2C3=C(C(NC=N3)=O)C=N2)C=C1)=O |
| Synonyms | 1-(4-nitrophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one,
65973-99-1,
1-(4-nitrophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one,
AC1Q1XM0,
CTK5I3270,
CTK8F2774,
ZINC20282528,
AKOS009222778,
MCULE-2709623094,
NE21919,
EN300-31875,
Z425387680,
|
| Complexity | 413 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.209g/mol |
| Monoisotopic Mass | 257.055g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number