4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

C13H11ClF3N3O — CID 91188299

IUPAC4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESO=C1CCc2cc(Cl)c3[nH]ncc3c2CN1CC(F)(F)F
InChIInChI=1S/C13H11ClF3N3O/c14-10-3-7-1-2-11(21)20(6-13(15,16)17)5-9(7)8-4-18-19-12(8)10/h3-4H,1-2,5-6H2,(H,18,19)
InChIKeyIZIQCCWYMAFWMR-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.05
Rot. Bonds1

About 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one

4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (PubChem CID 91188299) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.

Molecular Properties

Compound Name4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
PubChem CID91188299
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
SMILESO=C1CCc2cc(Cl)c3[nH]ncc3c2CN1CC(F)(F)F
InChIInChI=1S/C13H11ClF3N3O/c14-10-3-7-1-2-11(21)20(6-13(15,16)17)5-9(7)8-4-18-19-12(8)10/h3-4H,1-2,5-6H2,(H,18,19)
InChIKeyIZIQCCWYMAFWMR-UHFFFAOYSA-N
XLogP3.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The IUPAC name of 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one (CID 91188299) is 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one.
What is the SMILES notation for 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The canonical SMILES for 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is O=C1CCc2cc(Cl)c3[nH]ncc3c2CN1CC(F)(F)F.
What is the InChIKey of 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
The InChIKey is IZIQCCWYMAFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c14-10-3-7-1-2-11(21)20(6-13(15,16)17)5-9(7)8-4-18-19-12(8)10/h3-4H,1-2,5-6H2,(H,18,19).
What are the key properties of 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one?
4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one has a molecular weight of 317.70 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one is sourced from PubChem (CID 91188299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).