Basic information
- Standard SMILES
Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2S(=O)(=O)c1ccccc1- InChIKey
WNQRAHLXHGHIMT-UHFFFAOYSA-N- Molecular formula
- C21H21N3O3S
- Average molar mass
- 395.5 g/mol
- Monoisotopic mass
- 395.13036271
Names & identifiers
- Preferred name
- 7-Phenylsulfonyl-1-(2-pyridyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydroindazole
- IUPAC
- 7-(benzenesulfonyl)-3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydroindazol-4-one
Names & synonyms
CHEMBL4742154SCHEMBL6163976WNQRAHLXHGHIMT-UHFFFAOYSA-NBDBM505631497-Phenylsulfonyl-1-(2-pyridyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydroindazole
Database identifiers
- PubChem CID
- 9952570
- ChEMBL
CHEMBL4742154
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 696
Related reactions
1 records
Compound notes
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