3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
Basic information
- CAS
5809-38-1- Standard SMILES
Cc1nn(-c2ccccc2)c(C)c1[N+](=O)[O-]- InChIKey
GAAJJXYPIYFOGE-UHFFFAOYSA-N- Molecular formula
- C11H11N3O2
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.0851266
Names & identifiers
- Preferred name
- 3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
- IUPAC
- 3,5-dimethyl-4-nitro-1-phenylpyrazole
Names & synonyms
3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole3,5-dimethyl-4-nitro-1-phenylpyrazole5809-38-1BAS 00641819MLS000856148CHEMBL1505079GAAJJXYPIYFOGE-UHFFFAOYSA-NDTXSID101319617HMS2684L03STL032695AKOS000447950SMR000282893
Show more names
ST500041401H-Pyrazole, 3,5-dimethyl-4-nitro-1-phenyl-SR-01000314578SR-01000314578-1
Database identifiers
- CAS
5809-38-1- PubChem CID
- 796703
- DTXSID
DTXSID101319617- ChEMBL
CHEMBL1505079- Nikkaji
- J2.421.494J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 260
Experimental & physicochemical properties
Solubility31.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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