Methyl 4-Nitro-1H-pyrazole-1-acetate - CAS 6715-84-0
Catalog: |
BB033200 |
Product Name: |
Methyl 4-Nitro-1H-pyrazole-1-acetate |
CAS: |
6715-84-0 |
Synonyms: |
2-(4-nitro-1-pyrazolyl)acetic acid methyl ester; methyl 2-(4-nitropyrazol-1-yl)acetate |
IUPAC Name: | methyl 2-(4-nitropyrazol-1-yl)acetate |
Description: | Methyl 4-Nitro-1H-pyrazole-1-acetate (CAS# 6715-84-0) is used in preparation of novel substituted glycine derivatives as Factor XIa and/or plasma kallikrein inhibitors. |
Molecular Weight: | 185.14 |
Molecular Formula: | C6H7N3O4 |
Canonical SMILES: | COC(=O)CN1C=C(C=N1)[N+](=O)[O-] |
InChI: | InChI=1S/C6H7N3O4/c1-13-6(10)4-8-3-5(2-7-8)9(11)12/h2-3H,4H2,1H3 |
InChI Key: | GEADOFDFVOSIOA-UHFFFAOYSA-N |
MDL: | MFCD00297173 |
LogP: | 0.48750 |
Publication Number | Title | Priority Date |
EP-3331872-A1 | Novel substituted glycine derived fxia inhibitors | 20150805 |
EP-3331872-B1 | Novel substituted glycine derived fxia inhibitors | 20150805 |
ES-2754599-T3 | Novel substituted glycine-derived FXIa inhibitors | 20150805 |
JP-2018522046-A | Novel substituted glycine-induced FXIA inhibitors | 20150805 |
KR-20180031037-A | Newly substituted glycine-induced FXIA inhibitors | 20150805 |
Complexity: | 214 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 185.04365571 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 185.04365571 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 89.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.1 |
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