Basic information
- CAS
793718-20-4- Standard SMILES
CCS(=O)(=O)c1ccc2c(c1)N=Cc1c(C)nn(Cc3ccc(Cl)cc3)c1O2- InChIKey
ZNKHIVSRLDADHG-UHFFFAOYSA-N- Molecular formula
- C20H18ClN3O3S
- Average molar mass
- 415.9 g/mol
- Monoisotopic mass
- 415.0757403
Names & identifiers
- Preferred name
- 1-[(4-Chlorophenyl)methyl]-7-(ethylsulfonyl)-3-methyl-1H-pyrazolo[3,4-b][1,5]benzoxazepine
- IUPAC
- 1-[(4-chlorophenyl)methyl]-7-ethylsulfonyl-3-methylpyrazolo[5,4-b][1,5]benzoxazepine
Names & synonyms
DTXSID001121613HMS1715J041-[(4-Chlorophenyl)methyl]-7-(ethylsulfonyl)-3-methyl-1H-pyrazolo[3,4-b][1,5]benzoxazepine793718-20-4Z557222431-[(4-Chlorophenyl)methyl]-7-(ethanesulfonyl)-3-methyl-1H-pyrazolo[3,4-b][1,5]benzoxazepine
Database identifiers
- CAS
793718-20-4- PubChem CID
- 2562015
- DTXSID
DTXSID001121613
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 81.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 675
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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