2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

C10H5ClF4N2O — CID 79149899

IUPAC2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H5ClF4N2O/c11-6-2-1-5(3-7(6)12)17-9(18)4-8(16-17)10(13,14)15/h1-3H,4H2
InChIKeyILCLIBQOLDBUIN-UHFFFAOYSA-N
MW280.61 g/mol
LogP3.13
Rot. Bonds1

About 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 79149899) has the molecular formula C10H5ClF4N2O and a molecular weight of 280.61 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID79149899
Molecular FormulaC10H5ClF4N2O
Molecular Weight280.61 g/mol
Exact Mass280.00
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H5ClF4N2O/c11-6-2-1-5(3-7(6)12)17-9(18)4-8(16-17)10(13,14)15/h1-3H,4H2
InChIKeyILCLIBQOLDBUIN-UHFFFAOYSA-N
XLogP3.13
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.61
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 79149899) is 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is O=C1CC(C(F)(F)F)=NN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is ILCLIBQOLDBUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF4N2O/c11-6-2-1-5(3-7(6)12)17-9(18)4-8(16-17)10(13,14)15/h1-3H,4H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 280.61 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 79149899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).