| CAS Number | 847139-22-4 |
| Catalog Number | AG00G9CD(AGN-PC-0D8984) |
| Chemical Name | 3-Methyl-4-nitro-pyrazole-1-carboxylic acid tert-butyl ester |
| IUPAC Name | tert-butyl 3-methyl-4-nitropyrazole-1-carboxylate |
| InChI | InChI=1S/C9H13N3O4/c1-6-7(12(14)15)5-11(10-6)8(13)16-9(2,3)4/h5H,1-4H3 |
| InChI Key | BDFNCVSBBDMLAH-UHFFFAOYSA-N |
| MDL Number | MFCD23115360 |
| Molecular Formula | C9H13N3O4 |
| Molecular Weight | 227.2172 |
| SMILES | [O-][N+](=O)c1cn(nc1C)C(=O)OC(C)(C)C |
| Synonyms | 847139-22-4,
tert-Butyl 3-methyl-4-nitro-1H-pyrazole-1-carboxylate,
3-methyl-4-nitro-pyrazole-1-carboxylic Acid Tert-Butyl Ester,
SCHEMBL1559738,
DTXSID00733482,
BDFNCVSBBDMLAH-UHFFFAOYSA-N,
ZINC95630348,
FCH2896072,
QC-8509,
AB0097280,
AJ-133141,
AX8259416,
Z-8201,
tert-Butyl 3-methyl-4-nitropyrazole-1-carboxylate,
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| Complexity | 294 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.22g/mol |
| Monoisotopic Mass | 227.091g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 89.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number