1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone

C7H8F2N2O — CID 155280850

IUPAC1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(C)(F)F)[nH]n1
InChIInChI=1S/C7H8F2N2O/c1-4(12)5-3-6(11-10-5)7(2,8)9/h3H,1-2H3,(H,10,11)
InChIKeyFISRQDWBDYHPSY-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.72
Rot. Bonds2

About 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone

1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 155280850) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone
PubChem CID155280850
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(C)(F)F)[nH]n1
InChIInChI=1S/C7H8F2N2O/c1-4(12)5-3-6(11-10-5)7(2,8)9/h3H,1-2H3,(H,10,11)
InChIKeyFISRQDWBDYHPSY-UHFFFAOYSA-N
XLogP1.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone (CID 155280850) is 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(C)(F)F)[nH]n1.
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is FISRQDWBDYHPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-4(12)5-3-6(11-10-5)7(2,8)9/h3H,1-2H3,(H,10,11).
What are the key properties of 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone?
1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 174.15 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 155280850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).