Basic information
- Standard SMILES
CSc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC(OC(=O)C(C)(C)C)C3)n1- InChIKey
WBBIMWOSWDKRCD-UHFFFAOYSA-N- Molecular formula
- C22H23FN4O3S
- Average molar mass
- 442.5 g/mol
Names & identifiers
- Preferred name
- 2,2-dimethyl-propionic acid 6-(4-fluorophenyl)-7-(2-methylsulfanyl-pyrimidin-4-yl)-5-oxo-2,3-dihydro-1H,5H-pyrazolo[1,2-a]pyrazol-2-yl ester
- IUPAC
- [6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
Names & synonyms
SCHEMBL4852240WBBIMWOSWDKRCD-UHFFFAOYSA-N2,2-dimethyl-propionic acid 6(4-fluorophenyl)-7-(2-methylsulfanyl-pyrimidin-4-yl)-5-oxo-2,3-dihydro-1H,5H-pyrazolo[1,2-a]pyrazol-2-yl ester2,2-dimethyl-propionic acid 6-(4-fluorophenyl)-7-(2-methylsulfanyl-pyrimidin -4-yl)-5-oxo-2,3-dihydro-1H,5H-pyrazolo[1,2-a]pyrazol-2-yl ester2,2-dimethyl-propionic acid 6-(4-fluorophenyl)-7-(2-methylsulfanyl-pyrimidin-4-yl)-5-oxo-2,3-dihydro-1H,5H-pyrazolo[1,2-a]pyrazol-2-yl ester
Database identifiers
- PubChem CID
- 20724740
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 748
Related reactions
6 records
Compound notes
Loading…