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

C9H11F3N2O — CID 63753688

IUPAC2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O/c1-6(2)4-14-5-7(3-13-14)8(15)9(10,11)12/h3,5-6H,4H2,1-2H3
InChIKeyOUPUWBKBRTXEIM-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.28
Rot. Bonds3

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

2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone (PubChem CID 63753688) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
PubChem CID63753688
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O/c1-6(2)4-14-5-7(3-13-14)8(15)9(10,11)12/h3,5-6H,4H2,1-2H3
InChIKeyOUPUWBKBRTXEIM-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.28
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-methylpropyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone (CID 63753688) is 2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone is CC(C)Cn1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The InChIKey is OUPUWBKBRTXEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6(2)4-14-5-7(3-13-14)8(15)9(10,11)12/h3,5-6H,4H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone has a molecular weight of 220.19 g/mol, XLogP of 2.28, 3 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-methylpropyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 63753688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).