| CAS Number | 198348-95-7 |
| Catalog Number | AG01DKSY(AGN-PC-00OVOW) |
| Chemical Name | Methyl 1-nitro-1H-pyrazole-3-carboxylate |
| IUPAC Name | methyl 1-nitropyrazole-3-carboxylate |
| InChI | InChI=1S/C5H5N3O4/c1-12-5(9)4-2-3-7(6-4)8(10)11/h2-3H,1H3 |
| InChI Key | BDLVKJVQPGBRLE-UHFFFAOYSA-N |
| MDL Number | MFCD04969682 |
| Molecular Formula | C5H5N3O4 |
| Molecular Weight | 171.1109 |
| SMILES | COC(=O)c1ccn(n1)[N+]([O-])=O |
| Synonyms | METHYL 1-NITRO-1H-PYRAZOLE-3-CARBOXYLATE,
198348-95-7,
SCHEMBL2493703,
CTK5I4393,
AKOS000309932,
CS-0061869,
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| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 171.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 171.112g/mol |
| Monoisotopic Mass | 171.028g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 89.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
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Certificate of Analysis
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