4-Nitro-1H-pyrazole-3-carboxylic acid
Basic information
- CAS
5334-40-7- Standard SMILES
O=C(O)c1[nH]ncc1[N+](=O)[O-]- InChIKey
ZMAXXOYJWZZQBK-UHFFFAOYSA-N- Molecular formula
- C4H3N3O4
- Average molar mass
- 157.08 g/mol
- Monoisotopic mass
- 157.01235559
Names & identifiers
- Preferred name
- 4-Nitro-1H-pyrazole-3-carboxylic acid
- IUPAC
- 4-nitro-1H-pyrazole-5-carboxylic acid
- English name
- 4-Nitropyrazole-3-carboxylic acid
- Molecular formula
- C4H3N3O4
- Molecular weight
- 157.08
Names & synonyms
4-Nitro-1H-pyrazole-3-carboxylic acidDTXSID30277268RefChem:525844DTXCID20228426629-403-55334-40-74-nitro-1H-pyrazole-5-carboxylic acid4-Nitropyrazole-3-carboxylic acid4-Nitro-3-pyrazolecarboxylic acid1H-Pyrazole-3-carboxylic acid, 4-nitro-MFCD000908994-nitro pyrazole-3-carboxylic acid
Show more names
NSC 1411AKOS B000132TIMTEC-BB SBB0017274-Nitropyrazole-3-carboxylic3-Carboxy-4-nitro-1H-pyrazole4-Nitro-3-pyrazolecarboxylic acide4 - nitro pyrazole - 3 - forMic acid
200617-78-34-Nitro-pyrazole-3-carboxylic acidNSC-14114-nitro-2H-pyrazole-3-carboxylic acidNSC1411nitropyrazolecarboxylicQQT6G7D7K6Oprea1_039897
Database identifiers
- CAS
5334-40-7- PubChem CID
- 219739
- DTXSID
DTXSID30277268- UNII
- QQT6G7D7K6
- EC Number
- 629-403-5
- Nikkaji
- J2.452.962B、J3.760.129B
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 195 °C · 195°C
- Boiling point
- 509.6 · 509.6±35.0 °C(Predicted)
- Density
- 1.84 · 1.840±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- pka
- 1.41 · 1.41±0.35(Predicted)
- color
- Cream
- InChI
- InChI=1S/C4H3N3O4/c8-4(9)3-2(7(10)11)1-5-6-3/h1H,(H,5,6)(H,8,9)
- InChIKey
- ZMAXXOYJWZZQBK-UHFFFAOYSA-N
- SMILES
- N1C=C([N+]([O-])=O)C(C(O)=O)=N1
- CAS DataBase Reference
- 5334 · 5334-40-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-36/37/39-37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338-P280a-P304+P340-P405-P501a
Chemistry & industry
Applications
Uses4-Nitro-1H-pyrazole-3-carboxylic Acid, is a building block used for the synthesis of biologically active compounds. It is an intermediate for the synthesis of pyrazole-benzimidazole derivatives as potent Aurora A/B kinase inhibitors.
Uses4-Nitro-3-pyrazolecarboxylic acid may be used as a starting reagent for the synthesis of library of pyrazole derivatives, potential A3 adenosine receptor (A3AR) antagonists.
General Description4-Nitro-3-pyrazolecarboxylic acid is a pyrazole derivative. Catalytic activity of bimetallic colloids, composed of silver nanoparticles partially coated with Pd clusters, adsorbed on 4-nitro-3-pyrazolecarboxylic acid, has been investigated by Surface-enhanced Raman scattering (SERS) spectroscopy. Effects of this pyrrazole on blood flow and its palladium hydrogenation has been studied.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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