Basic information
- Standard SMILES
Cc1[nH]ncc1[N+](=O)[O-]- InChIKey
WTZYTQJELOHMMJ-UHFFFAOYSA-N- Molecular formula
- C4H5N3O2
- Average molar mass
- 127.1 g/mol
- Monoisotopic mass
- 127.0381764
Names & identifiers
- Preferred name
- 1H-Pyrazole, 3-methyl-4-nitro-
- IUPAC
- 5-methyl-4-nitro-1H-pyrazole
- English name
- 3-Methyl-4-nitropyrazole
- Molecular formula
- C4H5N3O2
- Molecular weight
- 127.1
Names & synonyms
3-Methyl-4-nitro-1H-pyrazole1H-Pyrazole, 3-methyl-4-nitro-DTXSID60201490NSC 1410RefChem:438941DTXCID60123981637-288-85334-39-43-Methyl-4-nitropyrazole5-Methyl-4-nitro-1H-pyrazoleMFCD000378645-methyl-4-nitropyrazole
Show more names
3-Methyl-4-nitropyraat-7519-lua2-3-261-156g3-Methyl-4-nitropyrazole>1H-Pyrazole, 3-methyl-4-nitro-3-Methyl-4-nitro-1H-pyrazole,97%1H-Pyrazole,3-methyl-4-nitro-(9CI)
AKOS000304522AKOS015921883AKOS015955369AB48855AS-15916M2469EN300-102556Z275141432
Database identifiers
- CAS
5334-39-4- PubChem CID
- 79255
- DTXSID
DTXSID60201490- EC Number
- 637-288-8
- Nikkaji
- J364.562B、J809.918I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
LogP0.19
Physicochemical properties
- Melting point
- 131 · 131-134℃
- Boiling point
- 325 ℃ · 325℃
- Density
- 1.426 · 1.426±0.06 g/cm3(Predicted)
- RTECS
- 7435000 · UQ7435000
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 10.19 · 10.19±0.50(Predicted)
- color
- White to Light yellow
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)
- InChIKey
- WTZYTQJELOHMMJ-UHFFFAOYSA-N
- SMILES
- N1C=C([N+]([O-])=O)C(C)=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37
- HS Code
- 29331990 · 29331990
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (84.8%): 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 46 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 (84.8%)
Safety data
- hs_code
- 29331990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Methyl-4-nitropyrazole 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.
Uses3-Methyl-4-nitropyrazole 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.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
1 records
Linked notes
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