1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone

C6H6F2N2O2 — CID 118164882

IUPAC1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone
SMILESCC(=O)n1ccc(OC(F)F)n1
InChIInChI=1S/C6H6F2N2O2/c1-4(11)10-3-2-5(9-10)12-6(7)8/h2-3,6H,1H3
InChIKeyIMGSYMRNTMFWAM-UHFFFAOYSA-N
MW176.12 g/mol
LogP1.14
Rot. Bonds2

About 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone

1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone (PubChem CID 118164882) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone
PubChem CID118164882
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone
SMILESCC(=O)n1ccc(OC(F)F)n1
InChIInChI=1S/C6H6F2N2O2/c1-4(11)10-3-2-5(9-10)12-6(7)8/h2-3,6H,1H3
InChIKeyIMGSYMRNTMFWAM-UHFFFAOYSA-N
XLogP1.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone (CID 118164882) is 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone is CC(=O)n1ccc(OC(F)F)n1.
What is the InChIKey of 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone?
The InChIKey is IMGSYMRNTMFWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c1-4(11)10-3-2-5(9-10)12-6(7)8/h2-3,6H,1H3.
What are the key properties of 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone?
1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone has a molecular weight of 176.12 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)pyrazol-1-yl]ethanone is sourced from PubChem (CID 118164882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).