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

C6H5F3N2O — CID 59688318

IUPAC1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C6H5F3N2O/c1-3(12)4-2-5(11-10-4)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyZCINKELYVYKGIL-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.63
Rot. Bonds1

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

1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 59688318) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
PubChem CID59688318
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C6H5F3N2O/c1-3(12)4-2-5(11-10-4)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyZCINKELYVYKGIL-UHFFFAOYSA-N
XLogP1.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone (CID 59688318) is 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is ZCINKELYVYKGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-3(12)4-2-5(11-10-4)6(7,8)9/h2H,1H3,(H,10,11).
What are the key properties of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone?
1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 178.11 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 59688318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).