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

C6H5F3N2O — CID 98786337

IUPAC1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C6H5F3N2O/c1-4(12)5-2-10-11(3-5)6(7,8)9/h2-3H,1H3
InChIKeyXAIZGSYENXTUBZ-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.56
Rot. Bonds1

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

1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 98786337) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID98786337
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C6H5F3N2O/c1-4(12)5-2-10-11(3-5)6(7,8)9/h2-3H,1H3
InChIKeyXAIZGSYENXTUBZ-UHFFFAOYSA-N
XLogP1.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 98786337) is 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(C(F)(F)F)c1.
What is the InChIKey of 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is XAIZGSYENXTUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-4(12)5-2-10-11(3-5)6(7,8)9/h2-3H,1H3.
What are the key properties of 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone?
1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 178.11 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 98786337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).