Basic information
- CAS
314759-66-5- Standard SMILES
COc1ccc(-c2csc(N3N=C(C)C(=NNc4cc(Cl)ccc4C)C3=O)n2)cc1- InChIKey
MMLIWTBSECJQIQ-UHFFFAOYSA-N- Molecular formula
- C21H18ClN5O2S
- Average molar mass
- 439.9 g/mol
Names & identifiers
- Preferred name
- CID 6842478
- IUPAC
- 4-[(5-chloro-2-methylphenyl)hydrazinylidene]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
- English name
- 4-[(5-chloro-2-methylphenyl)hydrazono]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
- Molecular formula
- C21H18ClN5O2S
- Molecular weight
- 439.92
Names & synonyms
1H-Pyrazole-4,5-dione, 1-[4-(4-methoxyphenyl)-2-thiazolyl]-3-methyl-, 4-[2-(5-chloro-2-methylphenyl)hydrazone]4-[(5-chloro-2-methylphenyl)hydrazono]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one(4Z)-4-[2-(5-chloro-2-methylphenyl)hydrazinylidene]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Database identifiers
- CAS
314759-66-5
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 697
Physicochemical properties
- Boiling point
- 583.313 · 583.313±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.415 · 1.415±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.58 · 7.580±0.40(predicted)
Chemistry & industry
Suppliers1 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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