2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one

C11H8F4N2O — CID 766758

IUPAC2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)C(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C11H8F4N2O/c12-10(13)11(14,15)8-6-9(18)17(16-8)7-4-2-1-3-5-7/h1-6,10,16H
InChIKeyYLSJJYXTCUYPTN-UHFFFAOYSA-N
MW260.19 g/mol
LogP2.52
Rot. Bonds3

About 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one

2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one (PubChem CID 766758) has the molecular formula C11H8F4N2O and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one
PubChem CID766758
Molecular FormulaC11H8F4N2O
Molecular Weight260.19 g/mol
Exact Mass260.06
IUPAC Name2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)C(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C11H8F4N2O/c12-10(13)11(14,15)8-6-9(18)17(16-8)7-4-2-1-3-5-7/h1-6,10,16H
InChIKeyYLSJJYXTCUYPTN-UHFFFAOYSA-N
XLogP2.52
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 52.52
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 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one (CID 766758) is 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)C(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one?
The InChIKey is YLSJJYXTCUYPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)8-6-9(18)17(16-8)7-4-2-1-3-5-7/h1-6,10,16H.
What are the key properties of 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one?
2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one has a molecular weight of 260.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 766758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).