| CAS Number | 1311314-05-2 |
| Catalog Number | AG01AH2X |
| Chemical Name | 3-amino-1-(4-cyano-2-fluorophenyl)-1H-pyrazole-4-carbonitrile |
| IUPAC Name | 3-amino-1-(4-cyano-2-fluorophenyl)pyrazole-4-carbonitrile |
| InChI | InChI=1S/C11H6FN5/c12-9-3-7(4-13)1-2-10(9)17-6-8(5-14)11(15)16-17/h1-3,6H,(H2,15,16) |
| InChI Key | SYYVQHYAQNIJAY-UHFFFAOYSA-N |
| MDL Number | MFCD18483187 |
| Molecular Formula | C11H6FN5 |
| Molecular Weight | 227.1972 |
| SMILES | NC1C(C#N)=CN(C2=C(F)C=C(C#N)C=C2)N=1 |
| Synonyms | 3-amino-1-(4-cyano-2-fluorophenyl)-1H-pyrazole-4-carbonitrile,
EN300-73528,
1311314-05-2,
ZINC62151942,
NE49666,
|
| Complexity | 380 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.202g/mol |
| Monoisotopic Mass | 227.061g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 91.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number