Basic information
- CAS
14531-55-6- Standard SMILES
Cc1n[nH]c(C)c1[N+](=O)[O-]- InChIKey
OFQCJVVJRNPSET-UHFFFAOYSA-N- Molecular formula
- C5H7N3O2
- Average molar mass
- 141.13 g/mol
- Monoisotopic mass
- 141.05382646
Overview
structure in first source
Names & identifiers
- Preferred name
- 3,5-Dimethyl-4-nitropyrazole
- IUPAC
- 3,5-dimethyl-4-nitro-1H-pyrazole
- English name
- 3,5-Dimethyl-4-nitro-1H-pyrazole
- Molecular formula
- C5H7N3O2
- Molecular weight
- 141.13
Names & synonyms
14531-55-63,5-Dimethyl-4-nitropyrazolePyrazole, 3,5-dimethyl-4-nitro-DTXSID50162980RefChem:91590DTXCID30854713,5-Dimethyl-4-nitro-1H-pyrazole1H-Pyrazole, 3,5-dimethyl-4-nitro-MFCD00052513BRN 01254745-23-05-00160 (Beilstein Handbook Reference)STK261358
Show more names
AKOS 90439AKOS B001468ART-CHEM-BB B001468TIMTEC-BB SBB0092173,5-DiMethyl-4-nitro3,5-Dimethyl-4-nitropyrazole>3,5-DIMETHYL-4-NITRO-1H-PYRAZOLE1H-Pyrazole,3,5-dimethyl-4-nitro-(9CI)
AKOS0002800393,5-Dimethyl-4-nitro-1H-pyrazole #D4425EN300-1700012B-076Z568557704-nitro-3,5-dimethyl-1H-pyrazole4-nitro-3,5-dimethyl-pyrazole
Database identifiers
- CAS
14531-55-6- PubChem CID
- 146172
- DTXSID
DTXSID50162980
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Melting point
- 125 to · 125.0 to 129.0 °C
- Boiling point
- 325 °C · 325°C(lit.)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 10.75 · 10.75±0.50(Predicted)
- color
- White to Almost white
- λmax
- 274 nm · 274nm(CHCl3)(lit.)
- InChI
- InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)
- InChIKey
- OFQCJVVJRNPSET-UHFFFAOYSA-N
- SMILES
- N1C(C)=C([N+]([O-])=O)C(C)=N1
- CAS DataBase Reference
- 14531 · 14531-55-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.5%)
Safety data
- rtecs
- UQ6585000
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAs Pyrazoles compound, 3,5-Dimethyl-4-nitro-1H-pyrazole has the key structures in numerous compounds of therapeutic importance. Compounds containing this ring system are known to display diverse pharmacological activities, for example as antimalarial agents , anti-inflammatory agents, and against cardiovascular disease.[1]
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
4 records
Compound notes
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