| CAS Number | 1487824-34-9 |
| Catalog Number | AG01BS5K |
| Chemical Name | 1-(5-bromopyridin-2-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one |
| IUPAC Name | 2-(5-bromopyridin-2-yl)-5-methyl-4H-pyrazol-3-one |
| InChI | InChI=1S/C9H8BrN3O/c1-6-4-9(14)13(12-6)8-3-2-7(10)5-11-8/h2-3,5H,4H2,1H3 |
| InChI Key | NSJVMAXCXXYWOY-UHFFFAOYSA-N |
| MDL Number | MFCD20997474 |
| Molecular Formula | C9H8BrN3O |
| Molecular Weight | 254.0833 |
| SMILES | CC1CC(=O)N(C2=NC=C(Br)C=C2)N=1 |
| Synonyms | 1487824-34-9,
1-(5-bromopyridin-2-yl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one,
AKOS014683338,
ZINC114451017,
Z2724199538,
1-(5-bromopyridin-2-yl)-3-methyl-1H-pyrazol-5(4H)-one,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.985g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.087g/mol |
| Monoisotopic Mass | 252.985g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 45.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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Certificate of Analysis
Lot Number