Basic information
- CAS
321142-93-2- Standard SMILES
Cc1nn(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]- InChIKey
PPOQNSIRXJPKPW-UHFFFAOYSA-N- Molecular formula
- C18H16N6O6
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 412.11313225
Names & identifiers
- Preferred name
- 2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
- IUPAC
- 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
- English name
- 2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}-N-[3-nitro-5-(3-pyridinyloxy)phenyl]acetamide
- Molecular formula
- C18H16N6O6
- Molecular weight
- 412.36
Names & synonyms
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-(pyridin-3-yloxy)phenyl)acetamideOprea1_763769Oprea1_810118STL363205AKOS000561056ST000425AG-690/361590402-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YL)N-(3-NITRO-5-(PYRIDIN-3-YLOXY)-PH)ACETAMIDE2-(3,5-dimethyl-4-nitropyrazolyl)-N-(3-nitro-5-(3-pyridyloxy)phenyl)acetamide2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}-N-[3-nitro-5-(3-pyridinyloxy)phenyl]acetamide
Show more names
1H-Pyrazole-1-acetamide, 3,5-dimethyl-4-nitro-N-[3-nitro-5-(3-pyridinyloxy)phenyl]-
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-{3-nitro-5-[(pyridin-3-yl)oxy]phenyl}acetamide321142-93-2
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 640
Physicochemical properties
- Boiling point
- 640.2 · 640.2±55.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 11.78 · 11.78±0.70(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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