Basic information
- CAS
419545-18-9- Standard SMILES
N#CC(=Cc1ccc(Br)c([N+](=O)[O-])c1)c1nn(CCO)c(N)c1C#N- InChIKey
UPAUPYYKAZNYOW-UHFFFAOYSA-N- Molecular formula
- C15H11BrN6O3
- Average molar mass
- 403.19 g/mol
- Monoisotopic mass
- 402.0076
Names & identifiers
- Preferred name
- 5-Amino-3-[2-(4-bromo-3-nitrophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
- IUPAC
- 5-amino-3-[2-(4-bromo-3-nitrophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
- English name
- 5-amino-3-(2-{4-bromo-3-nitrophenyl}-1-cyanovinyl)-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
- Molecular formula
- C15H11BrN6O3
- Molecular weight
- 403.19
Names & synonyms
5-amino-3-(2-{4-bromo-3-nitrophenyl}-1-cyanovinyl)-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
Database identifiers
- CAS
419545-18-9- PubChem CID
- 2860134
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 632
Physicochemical properties
- Boiling point
- 659.44 · 659.440±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.694 · 1.694±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.143 · 14.143±0.10(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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