4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C13H10ClF3N2O3 — CID 167433865

IUPAC4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(C(=O)COc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H10ClF3N2O3/c1-19-12(21)10(11(18-19)13(15,16)17)9(20)6-22-8-4-2-7(14)3-5-8/h2-5,18H,6H2,1H3
InChIKeyGIFBQVBJFDUJEO-UHFFFAOYSA-N
MW334.68 g/mol
LogP2.65
Rot. Bonds4

About 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 167433865) has the molecular formula C13H10ClF3N2O3 and a molecular weight of 334.68 g/mol. Its IUPAC name is 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID167433865
Molecular FormulaC13H10ClF3N2O3
Molecular Weight334.68 g/mol
Exact Mass334.03
IUPAC Name4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(C(=O)COc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H10ClF3N2O3/c1-19-12(21)10(11(18-19)13(15,16)17)9(20)6-22-8-4-2-7(14)3-5-8/h2-5,18H,6H2,1H3
InChIKeyGIFBQVBJFDUJEO-UHFFFAOYSA-N
XLogP2.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-(2,6-difluorophenyl)ethanone
CID 60662333
6-amino-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4814732
1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one
CID 13117302
2-(4-chlorophenoxy)-1-(1-methylpyrazol-3-yl)ethanone
CID 103133858
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 4235248
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
2-[2-[2-(4-chlorophenoxy)acetyl]pyrrol-1-yl]ethyl-dimethylazanium chloride
CID 26794
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116816
2-(4-chlorophenoxy)-1-(2-hydroxyphenyl)ethanone
CID 71616835
1-(1-methylpyrrol-3-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624057

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 167433865) is 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(C(=O)COc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is GIFBQVBJFDUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3/c1-19-12(21)10(11(18-19)13(15,16)17)9(20)6-22-8-4-2-7(14)3-5-8/h2-5,18H,6H2,1H3.
What are the key properties of 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 334.68 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenoxy)acetyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 167433865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).