Basic information
- CAS
5684-63-9- Standard SMILES
Cc1c(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2cccc(F)c2)cnn1-c1ccccc1- InChIKey
NWZODDVOJWOTFS-UHFFFAOYSA-N- Molecular formula
- C28H29FN4O4
- Average molar mass
- 504.6 g/mol
- Monoisotopic mass
- 504.21728358
Names & identifiers
- Preferred name
- [2-(3-Fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
- IUPAC
- [2-(3-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
Names & synonyms
5684-63-9AC1NQPGXDTXSID20411472{2-(3-Fluorophenyl)-1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanolate
Database identifiers
- CAS
5684-63-9- PubChem CID
- 5226576
- DTXSID
DTXSID20411472
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 857
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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