1-(3,4-difluoropyrazol-1-yl)ethanone

C5H4F2N2O — CID 12529276

IUPAC1-(3,4-difluoropyrazol-1-yl)ethanone
SMILESCC(=O)n1cc(F)c(F)n1
InChIInChI=1S/C5H4F2N2O/c1-3(10)9-2-4(6)5(7)8-9/h2H,1H3
InChIKeyFLPGKWMIXHXOQW-UHFFFAOYSA-N
MW146.10 g/mol
LogP0.82
Rot. Bonds

About 1-(3,4-difluoropyrazol-1-yl)ethanone

1-(3,4-difluoropyrazol-1-yl)ethanone (PubChem CID 12529276) has the molecular formula C5H4F2N2O and a molecular weight of 146.10 g/mol. Its IUPAC name is 1-(3,4-difluoropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluoropyrazol-1-yl)ethanone
PubChem CID12529276
Molecular FormulaC5H4F2N2O
Molecular Weight146.10 g/mol
Exact Mass146.03
IUPAC Name1-(3,4-difluoropyrazol-1-yl)ethanone
SMILESCC(=O)n1cc(F)c(F)n1
InChIInChI=1S/C5H4F2N2O/c1-3(10)9-2-4(6)5(7)8-9/h2H,1H3
InChIKeyFLPGKWMIXHXOQW-UHFFFAOYSA-N
XLogP0.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-difluoropyrazol-1-yl)ethanone (CID 12529276) is 1-(3,4-difluoropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluoropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-difluoropyrazol-1-yl)ethanone is CC(=O)n1cc(F)c(F)n1.
What is the InChIKey of 1-(3,4-difluoropyrazol-1-yl)ethanone?
The InChIKey is FLPGKWMIXHXOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O/c1-3(10)9-2-4(6)5(7)8-9/h2H,1H3.
What are the key properties of 1-(3,4-difluoropyrazol-1-yl)ethanone?
1-(3,4-difluoropyrazol-1-yl)ethanone has a molecular weight of 146.10 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoropyrazol-1-yl)ethanone is sourced from PubChem (CID 12529276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).