2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone

C11H15F3N2O — CID 55242725

IUPAC2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone
SMILESCCCC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C11H15F3N2O/c1-3-4-8(2)6-16-7-9(5-15-16)10(17)11(12,13)14/h5,7-8H,3-4,6H2,1-2H3
InChIKeyLQHDZRFBYGAAOK-UHFFFAOYSA-N
MW248.25 g/mol
LogP3.06
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone (PubChem CID 55242725) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone
PubChem CID55242725
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone
SMILESCCCC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C11H15F3N2O/c1-3-4-8(2)6-16-7-9(5-15-16)10(17)11(12,13)14/h5,7-8H,3-4,6H2,1-2H3
InChIKeyLQHDZRFBYGAAOK-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone (CID 55242725) is 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone is CCCC(C)Cn1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone?
The InChIKey is LQHDZRFBYGAAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-3-4-8(2)6-16-7-9(5-15-16)10(17)11(12,13)14/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone has a molecular weight of 248.25 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(2-methylpentyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 55242725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).