3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one

C6H5F3N2O — CID 154255508

IUPAC3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one
SMILESO=C(CC(F)(F)F)n1cccn1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-5(12)11-3-1-2-10-11/h1-3H,4H2
InChIKeyOSXWCMLGHOIVPR-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.48
Rot. Bonds1

About 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one

3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one (PubChem CID 154255508) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one
PubChem CID154255508
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one
SMILESO=C(CC(F)(F)F)n1cccn1
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)4-5(12)11-3-1-2-10-11/h1-3H,4H2
InChIKeyOSXWCMLGHOIVPR-UHFFFAOYSA-N
XLogP1.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one (CID 154255508) is 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one is O=C(CC(F)(F)F)n1cccn1.
What is the InChIKey of 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one?
The InChIKey is OSXWCMLGHOIVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)4-5(12)11-3-1-2-10-11/h1-3H,4H2.
What are the key properties of 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one?
3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one has a molecular weight of 178.11 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 154255508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).