4-nitro-1H-pyrazole

HCID 16376

Basic information

CAS
2075-46-9
Standard SMILES
O=[N+]([O-])c1cn[nH]c1
InChIKey
XORHNJQEWQGXCN-UHFFFAOYSA-N
Molecular formula
C3H3N3O2
Average molar mass
113.08 g/mol
Monoisotopic mass
113.02252634

Names & identifiers

Preferred name
4-nitro-1H-pyrazole
IUPAC
4-nitro-1H-pyrazole
English name
4-Nitropyrazole
Molecular formula
C3H3N3O2
Molecular weight
113.07

Names & synonyms

4-Nitro-1H-pyrazole4-NitropyrazoleRefChem:525841629-226-32075-46-91H-Pyrazole, 4-nitro-PYRAZOLE, 4-NITRO-4-nitropyrazolMFCD001596264-Nitro-1H-pyrazole, 97%SB35228SY005156
Show more names
AKOS B0014694-Notropyrazole4-nitro-pyrazolVITAS-BB TBB0006674-Nitropyrazole>TIMTEC-BB SBB000042
EN300-30405AF-625/00306041F2147-09324-NITROPYRRAZOLEBCP261624-NO2-pyrazole4-nitro-1H-pyrazol4-nitro-1-H-pyrazole

Database identifiers

CAS
2075-46-9
PubChem CID
16376
DTXSID
DTXSID10174827
EC Number
629-226-3
Nikkaji
J461.864E

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
74.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
8

Experimental & physicochemical properties

LogP0.59

Physicochemical properties

Melting point
160 · 160-164°C
Boiling point
323 °C · 323°C(lit.)
Density
1.552 · 1.552±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
form
Crystalline Powder
pka
9.63 · 9.63±0.50(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Danger

H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (89.8%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
WGK 3
rtecs
UQ7880000
hs_code
29331990
risk_code
22-41
Signal word
Danger

Chemistry & industry

Applications · 2 items

Description4-Nitropyrazole is a kind of low detonation velocity and high detonation pressure explosive, which has a promising future in the field of energetic materials. 4-Nitropyrazole is also used as raw material to synthesize 4-amino-3,5-dinitropyrazole, a useful intermediate for preparing trinitropyrazole. Currently, 4-nitro pyrazole is prepared by reacting with nitric acid, sulfuric acid, or nitric acid-trifluoroacetic anhydride mixtures. The reaction product contains a small amount of isomers of 4-nitropyrazole and some unknown by-products. To extend the application of 4-nitropyrazole, the crude product must be isolated and purified[1].

Uses4-Nitropyrazole, is a building block for the synthesis of various pharmaceutical compounds, including inhibitors, and therapeutic agents. It can be used for the synthesis of highly selective, brain-penetrant aminopyrazole LRRK2 Inhibitor, as a potentially viable treatment for Parkinson''s disease.

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

Related reactions

182 records

Compound notes

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