2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

C5H5F3N2O — CID 10154213

IUPAC2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc[nH]n1CC(F)(F)F
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)3-10-4(11)1-2-9-10/h1-2,9H,3H2
InChIKeyWAAYJQPSNGAJRX-UHFFFAOYSA-N
MW166.10 g/mol
LogP0.74
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 10154213) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID10154213
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC Name2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc[nH]n1CC(F)(F)F
InChIInChI=1S/C5H5F3N2O/c6-5(7,8)3-10-4(11)1-2-9-10/h1-2,9H,3H2
InChIKeyWAAYJQPSNGAJRX-UHFFFAOYSA-N
XLogP0.74
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 10154213) is 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is O=c1cc[nH]n1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is WAAYJQPSNGAJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c6-5(7,8)3-10-4(11)1-2-9-10/h1-2,9H,3H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 166.10 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10154213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).