5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one

C11H15F3N2O — CID 123305458

IUPAC5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one
SMILESCC(=O)C(CC(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O/c1-7(2)6-9(8(3)17)16-5-4-10(15-16)11(12,13)14/h4-5,7,9H,6H2,1-3H3
InChIKeyHPCPIWIAMZGXKK-UHFFFAOYSA-N
MW248.25 g/mol
LogP3.08
Rot. Bonds4

About 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one

5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one (PubChem CID 123305458) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one.

Molecular Properties

Compound Name5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one
PubChem CID123305458
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one
SMILESCC(=O)C(CC(C)C)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N2O/c1-7(2)6-9(8(3)17)16-5-4-10(15-16)11(12,13)14/h4-5,7,9H,6H2,1-3H3
InChIKeyHPCPIWIAMZGXKK-UHFFFAOYSA-N
XLogP3.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one?
The IUPAC name of 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one (CID 123305458) is 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one.
What is the SMILES notation for 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one?
The canonical SMILES for 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one is CC(=O)C(CC(C)C)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one?
The InChIKey is HPCPIWIAMZGXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-7(2)6-9(8(3)17)16-5-4-10(15-16)11(12,13)14/h4-5,7,9H,6H2,1-3H3.
What are the key properties of 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one?
5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one has a molecular weight of 248.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(trifluoromethyl)pyrazol-1-yl]hexan-2-one is sourced from PubChem (CID 123305458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).