3-Methyl-4-nitropyrazole - CAS 5334-39-4
Catalog: |
BB028163 |
Product Name: |
3-Methyl-4-nitropyrazole |
CAS: |
5334-39-4 |
Synonyms: |
5-methyl-4-nitro-1H-pyrazole; 5-methyl-4-nitro-1H-pyrazole |
IUPAC Name: | 5-methyl-4-nitro-1H-pyrazole |
Description: | 3-Methyl-4-nitropyrazole (CAS# 5334-39-4) is a reactant used in the preparation of aminopyrazole derivatives as potent, selective and brain penetrant Leucine-rich repeat kinase 2(LRRK2) small molecule inhibitors. |
Molecular Weight: | 127.10 |
Molecular Formula: | C4H5N3O2 |
Canonical SMILES: | CC1=C(C=NN1)[N+](=O)[O-] |
InChI: | InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6) |
InChI Key: | WTZYTQJELOHMMJ-UHFFFAOYSA-N |
Boiling Point: | 312.6 °C at 760 mmHg |
Density: | 1.426 g/cm3 |
MDL: | MFCD00037864 |
LogP: | 1.14950 |
GHS Hazard Statement: | H302 (84.44%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021168521-A1 | Inhibitors of necroptosis | 20200227 |
CN-110734428-A | small molecule compounds | 20191024 |
WO-2021078020-A1 | Small molecule compound | 20191024 |
WO-2021069701-A1 | Atf6 modulators and uses thereof | 20191009 |
CN-111235597-A | Synthesis method of nitroazole energetic compound | 20190926 |
Complexity: | 122 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.038176411 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.038176411 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 74.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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