4-phenyl-5-(trifluoromethyl)pyrazol-3-one

C10H5F3N2O — CID 162536123

IUPAC4-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1N=NC(C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)8-7(9(16)15-14-8)6-4-2-1-3-5-6/h1-5H
InChIKeyLRHCZBSYKJMESU-UHFFFAOYSA-N
MW226.16 g/mol
LogP2.95
Rot. Bonds1

About 4-phenyl-5-(trifluoromethyl)pyrazol-3-one

4-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 162536123) has the molecular formula C10H5F3N2O and a molecular weight of 226.16 g/mol. Its IUPAC name is 4-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name4-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID162536123
Molecular FormulaC10H5F3N2O
Molecular Weight226.16 g/mol
Exact Mass226.04
IUPAC Name4-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESO=C1N=NC(C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)8-7(9(16)15-14-8)6-4-2-1-3-5-6/h1-5H
InChIKeyLRHCZBSYKJMESU-UHFFFAOYSA-N
XLogP2.95
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 4-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 162536123) is 4-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 4-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 4-phenyl-5-(trifluoromethyl)pyrazol-3-one is O=C1N=NC(C(F)(F)F)=C1c1ccccc1.
What is the InChIKey of 4-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is LRHCZBSYKJMESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O/c11-10(12,13)8-7(9(16)15-14-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4-phenyl-5-(trifluoromethyl)pyrazol-3-one?
4-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 226.16 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 162536123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).