Basic information
- CAS
68541-05-9- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1=Cc1ccc(N(CCC#N)CCC#N)cc1- InChIKey
JWBWZXYYSAFVDI-UHFFFAOYSA-N- Molecular formula
- C23H21N5O4S
- Average molar mass
- 463.5 g/mol
- Monoisotopic mass
- 463.13142534
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
- IUPAC
- 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Names & synonyms
68541-05-9Benzenesulfonic acid, 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-JWBWZXYYSAFVDI-UHFFFAOYSA-NNS00036648
Database identifiers
- CAS
68541-05-9- PubChem CID
- 110522
- DTXSID
DTXSID8071643- EC Number
- 271-338-6
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 961
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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