| CAS Number | 423148-78-1 |
| Catalog Number | AG00C6HL(AGN-PC-0WCQY4) |
| Chemical Name | (E)-1-(3-Chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methylene)pyrazolidine-3,5-dione |
| IUPAC Name | (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione |
| InChI | InChI=1S/C14H7ClFN3O5/c15-10-5-7(1-3-11(10)16)18-14(21)9(13(20)17-18)6-8-2-4-12(24-8)19(22)23/h1-6H,(H,17,20)/b9-6- |
| InChI Key | MSYMKEYWUWVZQY-TWGQIWQCSA-N |
| MDL Number | MFCD01828668 |
| Molecular Formula | C14H7ClFN3O5 |
| Molecular Weight | 351.6739 |
| SMILES | C1=C(C(Cl)=CC(N2NC(=O)/C(=C/C3=CC=C([N+]([O-])=O)O3)/C2=O)=C1)F |
| Synonyms | PYZD-4409,
423148-78-1,
PYZD 4409,
C14H7ClFN3O5,
CHEMBL2322202,
1-(3-Chloro-4-fluorophenyl)-4-[(5-nitro-2-furanyl)methylene]-3,5-pyrazolidinedione,
ZINC5749522,
3991AH,
AKOS024458456,
ACN-028912,
CS-1725,
HY-13297,
AB00098984-01,
1-(3-chloro-4-fluorophenyl)-4-[(5-nitro-2-furyl)methylene]-3,5-pyrazolidinedione,
3,5-Pyrazolidinedione, 1-(3-chloro-4-fluorophenyl)-4-[(5-nitro-2-furanyl)methylene]-,
(E)-1-(3-chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methylene)pyrazolidine-3,5-dione,
|
| Complexity | 595 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 351.006g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.674g/mol |
| Monoisotopic Mass | 351.006g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number