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

C11H15F3N2O — CID 79953566

IUPAC5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
SMILESCC(C)n1ccc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O/c1-8(2)16-6-4-9(15-16)7-10(17)3-5-11(12,13)14/h4,6,8H,3,5,7H2,1-2H3
InChIKeySSXWIIMTXBMASF-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.92
Rot. Bonds5

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

5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one (PubChem CID 79953566) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
PubChem CID79953566
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
SMILESCC(C)n1ccc(CC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O/c1-8(2)16-6-4-9(15-16)7-10(17)3-5-11(12,13)14/h4,6,8H,3,5,7H2,1-2H3
InChIKeySSXWIIMTXBMASF-UHFFFAOYSA-N
XLogP2.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.92
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-propan-2-ylpyrazol-3-yl)pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one (CID 79953566) is 5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one is CC(C)n1ccc(CC(=O)CCC(F)(F)F)n1.
What is the InChIKey of 5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one?
The InChIKey is SSXWIIMTXBMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-8(2)16-6-4-9(15-16)7-10(17)3-5-11(12,13)14/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one?
5,5,5-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one has a molecular weight of 248.25 g/mol, XLogP of 2.92, 5 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-propan-2-ylpyrazol-3-yl)pentan-2-one is sourced from PubChem (CID 79953566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).