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

C6H6F2N2O — CID 122365868

IUPAC1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C6H6F2N2O/c1-3(11)4-2-5(6(7)8)10-9-4/h2,6H,1H3,(H,9,10)
InChIKeyQEJUCYLOXZMIQD-UHFFFAOYSA-N
MW160.12 g/mol
LogP1.55
Rot. Bonds2

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

1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 122365868) has the molecular formula C6H6F2N2O and a molecular weight of 160.12 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone
PubChem CID122365868
Molecular FormulaC6H6F2N2O
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(F)F)[nH]n1
InChIInChI=1S/C6H6F2N2O/c1-3(11)4-2-5(6(7)8)10-9-4/h2,6H,1H3,(H,9,10)
InChIKeyQEJUCYLOXZMIQD-UHFFFAOYSA-N
XLogP1.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone (CID 122365868) is 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(F)F)[nH]n1.
What is the InChIKey of 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is QEJUCYLOXZMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O/c1-3(11)4-2-5(6(7)8)10-9-4/h2,6H,1H3,(H,9,10).
What are the key properties of 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone?
1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 160.12 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 122365868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).