1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

C6H4F4N2O — CID 67836279

IUPAC1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(F)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H4F4N2O/c1-2(13)3-4(6(8,9)10)11-12-5(3)7/h1H3,(H,11,12)
InChIKeyPQXODXFWPOBYOM-UHFFFAOYSA-N
MW196.10 g/mol
LogP1.77
Rot. Bonds1

About 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (PubChem CID 67836279) has the molecular formula C6H4F4N2O and a molecular weight of 196.10 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
PubChem CID67836279
Molecular FormulaC6H4F4N2O
Molecular Weight196.10 g/mol
Exact Mass196.03
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(F)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H4F4N2O/c1-2(13)3-4(6(8,9)10)11-12-5(3)7/h1H3,(H,11,12)
InChIKeyPQXODXFWPOBYOM-UHFFFAOYSA-N
XLogP1.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.10
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (CID 67836279) is 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is CC(=O)c1c(F)n[nH]c1C(F)(F)F.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The InChIKey is PQXODXFWPOBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4N2O/c1-2(13)3-4(6(8,9)10)11-12-5(3)7/h1H3,(H,11,12).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone has a molecular weight of 196.10 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 67836279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).