4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C13H9ClF4N2O2 — CID 134279066

IUPAC4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C13H9ClF4N2O2/c1-5-8(12(22)20(2)19-5)11(21)6-3-4-7(13(16,17)18)10(15)9(6)14/h3-4,19H,1-2H3
InChIKeyIDETVEUYTZOYNZ-UHFFFAOYSA-N
MW336.67 g/mol
LogP3.06
Rot. Bonds2

About 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 134279066) has the molecular formula C13H9ClF4N2O2 and a molecular weight of 336.67 g/mol. Its IUPAC name is 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID134279066
Molecular FormulaC13H9ClF4N2O2
Molecular Weight336.67 g/mol
Exact Mass336.03
IUPAC Name4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C13H9ClF4N2O2/c1-5-8(12(22)20(2)19-5)11(21)6-3-4-7(13(16,17)18)10(15)9(6)14/h3-4,19H,1-2H3
InChIKeyIDETVEUYTZOYNZ-UHFFFAOYSA-N
XLogP3.06
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 134279066) is 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(F)c1Cl.
What is the InChIKey of 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is IDETVEUYTZOYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N2O2/c1-5-8(12(22)20(2)19-5)11(21)6-3-4-7(13(16,17)18)10(15)9(6)14/h3-4,19H,1-2H3.
What are the key properties of 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 336.67 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 134279066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).