| CAS Number | 1094828-05-3 |
| Catalog Number | AG01BFGA |
| Chemical Name | 4-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}benzonitrile |
| IUPAC Name | 4-(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile |
| InChI | InChI=1S/C12H7N5O/c13-5-8-1-3-9(4-2-8)17-11-10(6-16-17)12(18)15-7-14-11/h1-4,6-7H,(H,14,15,18) |
| InChI Key | ANAGNHWOYLXOAO-UHFFFAOYSA-N |
| MDL Number | MFCD11526392 |
| Molecular Formula | C12H7N5O |
| Molecular Weight | 237.2169 |
| SMILES | O=C1C2=C(N(C3=CC=C(C#N)C=C3)N=C2)N=CN1 |
| Synonyms | 4-{4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl}benzonitrile,
1094828-05-3,
ZX-AH050387,
ZINC37065040,
NE53710,
ABA-1000638,
EN300-186975,
|
| Complexity | 417 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.222g/mol |
| Monoisotopic Mass | 237.065g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number