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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Related Compounds

3-(2-Methylpyrazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]propan-1-one
CID 103024362
1-(4,4-Difluorocyclohexyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024404
1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
2-(1-Propan-2-ylpyrazol-3-yl)-1-pyrrolidin-1-ylethanone
CID 84584489
N-ethyl-N-(2-ethylbutyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetamide
CID 132389775
1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]propan-2-one
CID 57742251
4-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexan-1-one
CID 59556136
1-[2-(2,2-Difluoroethyl)pyrazol-3-yl]ethanone
CID 84654841
5-Propyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 88974496
4,4-Difluoro-2-(1-methyl-1H-pyrazol-5-yl)cyclohex-2-en-1-one
CID 89962940
3-(1,1-Difluoroethyl)-1-(propan-2-yl)-1H-pyrazole
CID 90162206
1-[3-(Fluoromethyl)-1-methylpyrazol-5-yl]propan-2-one
CID 118444806

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).