Basic information
- CAS
94199-54-9- Standard SMILES
NC(=O)C1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(Cl)cc1[N+](=O)[O-]- InChIKey
NIGCSZDGWBXICR-UHFFFAOYSA-N- Molecular formula
- C16H11ClN6O4
- Average molar mass
- 386.75 g/mol
- Monoisotopic mass
- 386.0530305
Names & identifiers
- Preferred name
- 4-((4-Chloro-2-nitrophenyl)azo)-4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxamide
- IUPAC
- 4-[(4-chloro-2-nitrophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
- English name
- 4-[(4-chloro-2-nitrophenyl)azo]-4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxamide
- Molecular formula
- C16H11ClN6O4
- Molecular weight
- 386.75
Names & synonyms
94199-54-9EINECS 303-427-34-((4-Chloro-2-nitrophenyl)azo)-4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxamideNIGCSZDGWBXICR-UHFFFAOYSA-NDTXSID201121033NS000667214-[(4-Chloro-2-nitrophenyl)diazenyl]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxamide4-[2-(4-Chloro-2-nitrophenyl)diazenyl]-4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxamide4-[(4-chloro-2-nitrophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide4-[(4-chloro-2-nitrophenyl)azo]-4,5-dihydro-5-oxo-1-phenyl-1H-pyrazole-3-carboxamide
Database identifiers
- CAS
94199-54-9- PubChem CID
- 3023933
- DTXSID
DTXSID201121033- EC Number
- 303-427-3
- Nikkaji
- J319.044G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 672
Physicochemical properties
- Boiling point
- 579.345 · 579.345±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.642 · 1.642±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.456 · 12.456±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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