4-Methyl-3-nitro-1H-pyrazole - CAS 38858-90-1
Catalog: |
BB023780 |
Product Name: |
4-Methyl-3-nitro-1H-pyrazole |
CAS: |
38858-90-1 |
Synonyms: |
4-methyl-5-nitro-1H-pyrazole; 4-methyl-5-nitro-1H-pyrazole |
IUPAC Name: | 4-methyl-5-nitro-1H-pyrazole |
Description: | 4-Methyl-3-nitro-1H-pyrazole (CAS# 38858-90-1) is used in the synthesis of 4-(N-azolyl)-3,5-dinitropyrazoles. |
Molecular Weight: | 127.10 |
Molecular Formula: | C4H5N3O2 |
Canonical SMILES: | CC1=C(NN=C1)[N+](=O)[O-] |
InChI: | InChI=1S/C4H5N3O2/c1-3-2-5-6-4(3)7(8)9/h2H,1H3,(H,5,6) |
InChI Key: | AGGNMPUDFUROJT-UHFFFAOYSA-N |
MDL: | MFCD08685901 |
LogP: | 1.14950 |
GHS Hazard Statement: | H302 (100%): 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 |
WO-2020102096-A1 | Compounds and compositions for treating conditions associated with nlrp activity | 20181113 |
TW-202031647-A | Compounds and compositions for treating conditions associated with nlrp activity | 20181113 |
CN-113166065-A | Compounds and compositions for treating conditions associated with NLRP activity | 20181113 |
EP-3880660-A1 | Compounds and compositions for treating conditions associated with nlrp activity | 20181113 |
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: | 0.7 |
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