1-[1-(difluoromethyl)pyrazol-4-yl]ethanone

C6H6F2N2O — CID 122241054

IUPAC1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C6H6F2N2O/c1-4(11)5-2-9-10(3-5)6(7)8/h2-3,6H,1H3
InChIKeyXCKIMHYIFOMMKC-UHFFFAOYSA-N
MW160.12 g/mol
LogP1.48
Rot. Bonds2

About 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone

1-[1-(difluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 122241054) has the molecular formula C6H6F2N2O and a molecular weight of 160.12 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
PubChem CID122241054
Molecular FormulaC6H6F2N2O
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C(F)F)c1
InChIInChI=1S/C6H6F2N2O/c1-4(11)5-2-9-10(3-5)6(7)8/h2-3,6H,1H3
InChIKeyXCKIMHYIFOMMKC-UHFFFAOYSA-N
XLogP1.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-1-(1-(propan-2-yl)-1H-pyrazol-4-yl)ethan-1-one
CID 63754238
2,2,2-Trifluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 80099174
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 3596939
2,2,2-trifluoro-1-[1-(2-methylpropyl)-1H-pyrazol-4-yl]ethan-1-one
CID 63753688
1-[1-(butan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroethan-1-one
CID 63754964
1-(1-cyclopentyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
CID 63755329
2,2,2-Trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 107886865
2,2-Difluoro-1-[1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one
CID 122192580
1-(1-Butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192581
2,2-Difluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192582
2,2-Difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192583
1-(1-Cyclopentylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192584

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone (CID 122241054) is 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(C(F)F)c1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is XCKIMHYIFOMMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O/c1-4(11)5-2-9-10(3-5)6(7)8/h2-3,6H,1H3.
What are the key properties of 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
1-[1-(difluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 160.12 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 122241054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).