CID 6813199
Basic information
- CAS
314758-76-4- Standard SMILES
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4c(Cl)cc([N+](=O)[O-])cc4Cl)C3=O)n2)cc1- InChIKey
SGJBGYXBHKUNPH-UHFFFAOYSA-N- Molecular formula
- C25H15Cl2N7O6S
- Average molar mass
- 612.4 g/mol
- Monoisotopic mass
- 611.0181578
Names & identifiers
- Preferred name
- CID 6813199
- IUPAC
- 4-[(2,6-dichloro-4-nitrophenyl)hydrazinylidene]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)pyrazol-3-one
- English name
- 4-[(2,6-dichloro-4-nitrophenyl)hydrazono]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3
- Molecular formula
- C25H15Cl2N7O6S
- Molecular weight
- 612.4
Names & synonyms
1H-Pyrazole-4,5-dione, 1-[4-(4-methoxyphenyl)-2-thiazolyl]-3-(4-nitrophenyl)-, 4-[2-(2,6-dichloro-4-nitrophenyl)hydrazone]4-[(2,6-dichloro-4-nitrophenyl)hydrazono]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3(4Z)-4-[2-(2,6-dichloro-4-nitrophenyl)hydrazinylidene]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one
Database identifiers
- CAS
314758-76-4- PubChem CID
- 6813199
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,050
Physicochemical properties
- Boiling point
- 752.921 · 752.921±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.664 · 1.664±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.181 · 5.181±0.40(predicted)
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