| CAS Number | 817172-31-9 |
| Catalog Number | AG00G4OO(AGN-PC-0KKLO2) |
| Chemical Name | 3-(tert-Butyl)-1-methyl-4-nitro-1H-pyrazole-5-carbaldehyde |
| IUPAC Name | 5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde |
| InChI | InChI=1S/C9H13N3O3/c1-9(2,3)8-7(12(14)15)6(5-13)11(4)10-8/h5H,1-4H3 |
| InChI Key | JRNHTVSDVAZTAJ-UHFFFAOYSA-N |
| MDL Number | MFCD03788954 |
| Molecular Formula | C9H13N3O3 |
| Molecular Weight | 211.2178 |
| SMILES | C1(=C(C=O)N(N=C1C(C)(C)C)C)[N+](=O)[O-] |
| Synonyms | 5-tert-butyl-2-methyl-4-nitro-2h-pyrazole-3-carboxldehyde,
817172-31-9,
3-(tert-Butyl)-1-methyl-4-nitro-1H-pyrazole-5-carbaldehyde,
5-tert-Butyl-2-methyl-4-nitro-2H-pyrazole-3-carboxaldehyde,
AC1MBVJC,
CTK7I0526,
ZINC2510909,
MFCD03788954,
5-tert-butyl-2-methyl-4-nitropyrazole-3-carbaldehyde,
1-Methyl-3-tert-butyl-4-nitro-1H-pyrazole-5-carbaldehyde,
3-tert-butyl-1-methyl-4-nitro-1H-pyrazole-5-carbaldehyde,
5-tert-butyl-2-methyl-4-nitro-2h-pyrazole-3-carbaldehyde,
5-tert-butyl-2-methyl-4-nitro-2h-pyrazole-3-carboxyaldehyde,
ZINC02510909,
CID2757295,
1H-Pyrazole-5-carboxaldehyde, 3-(1,1-dimethylethyl)-1-methyl-4-nitro- (9CI),
|
| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.221g/mol |
| Monoisotopic Mass | 211.096g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 80.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number