1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone

C7H5F5N2O — CID 138756885

IUPAC1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)C(F)(F)F)[nH]n1
InChIInChI=1S/C7H5F5N2O/c1-3(15)4-2-5(14-13-4)6(8,9)7(10,11)12/h2H,1H3,(H,13,14)
InChIKeyOCPUDDPLCCAOGC-UHFFFAOYSA-N
MW228.12 g/mol
LogP2.27
Rot. Bonds2

About 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone

1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone (PubChem CID 138756885) has the molecular formula C7H5F5N2O and a molecular weight of 228.12 g/mol. Its IUPAC name is 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone
PubChem CID138756885
Molecular FormulaC7H5F5N2O
Molecular Weight228.12 g/mol
Exact Mass228.03
IUPAC Name1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)C(F)(F)F)[nH]n1
InChIInChI=1S/C7H5F5N2O/c1-3(15)4-2-5(14-13-4)6(8,9)7(10,11)12/h2H,1H3,(H,13,14)
InChIKeyOCPUDDPLCCAOGC-UHFFFAOYSA-N
XLogP2.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone (CID 138756885) is 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(F)(F)C(F)(F)F)[nH]n1.
What is the InChIKey of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone?
The InChIKey is OCPUDDPLCCAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5N2O/c1-3(15)4-2-5(14-13-4)6(8,9)7(10,11)12/h2H,1H3,(H,13,14).
What are the key properties of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone?
1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone has a molecular weight of 228.12 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 138756885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).