Basic information
- CAS
494858-22-9- Standard SMILES
COc1cc([N+](=O)[O-])ccc1NN=C1C(=O)N(c2ccccc2)N=C1N- InChIKey
GWNSZTWHTSRXJJ-UHFFFAOYSA-N- Molecular formula
- C16H14N6O4
- Average molar mass
- 354.32 g/mol
- Monoisotopic mass
- 354.10765295
Names & identifiers
- Preferred name
- CID 6795812
- IUPAC
- 5-amino-4-[(2-methoxy-4-nitrophenyl)hydrazinylidene]-2-phenylpyrazol-3-one
- English name
- 3-amino-1-phenyl-1H-pyrazole-4,5-dione 4-({4-nitro-2-methoxyphenyl}hydrazone)
- Molecular formula
- C16H14N6O4
- Molecular weight
- 354.32
Names & synonyms
3-amino-1-phenyl-1H-pyrazole-4,5-dione 4-({4-nitro-2-methoxyphenyl}hydrazone)
Database identifiers
- CAS
494858-22-9- PubChem CID
- 6795812
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 610
Physicochemical properties
- Boiling point
- 550.575 · 550.575±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.511 · 1.511±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -3.176 · -3.176±0.40(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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