5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one

C13H19F3N2O — CID 79953892

IUPAC5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O/c1-3-11(4-2)18-8-6-10(17-18)9-12(19)5-7-13(14,15)16/h6,8,11H,3-5,7,9H2,1-2H3
InChIKeyIQSDDYWINIOUOG-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.70
Rot. Bonds7

About 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one

5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one (PubChem CID 79953892) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
PubChem CID79953892
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O/c1-3-11(4-2)18-8-6-10(17-18)9-12(19)5-7-13(14,15)16/h6,8,11H,3-5,7,9H2,1-2H3
InChIKeyIQSDDYWINIOUOG-UHFFFAOYSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one (CID 79953892) is 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one is CCC(CC)n1ccc(CC(=O)CCC(F)(F)F)n1.
What is the InChIKey of 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one?
The InChIKey is IQSDDYWINIOUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-3-11(4-2)18-8-6-10(17-18)9-12(19)5-7-13(14,15)16/h6,8,11H,3-5,7,9H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one?
5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one has a molecular weight of 276.30 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one is sourced from PubChem (CID 79953892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).