2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C14H14ClF3N2O3 — CID 3146998

IUPAC2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H14ClF3N2O3/c1-8-5-10(3-4-11(8)15)23-7-12(21)20-13(22,14(16,17)18)6-9(2)19-20/h3-5,22H,6-7H2,1-2H3
InChIKeyVWUVGGJZQJZFAZ-UHFFFAOYSA-N
MW350.72 g/mol
LogP2.89
Rot. Bonds3

About 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3146998) has the molecular formula C14H14ClF3N2O3 and a molecular weight of 350.72 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3146998
Molecular FormulaC14H14ClF3N2O3
Molecular Weight350.72 g/mol
Exact Mass350.06
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C14H14ClF3N2O3/c1-8-5-10(3-4-11(8)15)23-7-12(21)20-13(22,14(16,17)18)6-9(2)19-20/h3-5,22H,6-7H2,1-2H3
InChIKeyVWUVGGJZQJZFAZ-UHFFFAOYSA-N
XLogP2.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone
CID 3147068
2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3147029
2-(4-chloro-3-methylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethanone
CID 2916646
3-(4-chlorophenyl)-1-[(2-methylphenoxy)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916963
2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3152045
5-tert-butyl-1-[(4-chloro-3-methylphenoxy)acetyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 15992543
1-[3-(4-Chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(3,5-dimethylphenoxy)ethan-1-one
CID 15993153
2-(4-Chloro-3-methylphenoxy)-1-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-YL]ethan-1-one
CID 15999266
1-[3-Butyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-YL]-2-(4-chloro-3-methylphenoxy)ethan-1-one
CID 16001992
2-(4-Chloro-3-methylphenoxy)-1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-YL]ethan-1-one
CID 46741874
1-[(4-chloro-3,5-dimethylphenoxy)acetyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4137458
2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone
CID 3146999

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3146998) is 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)COc2ccc(Cl)c(C)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is VWUVGGJZQJZFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O3/c1-8-5-10(3-4-11(8)15)23-7-12(21)20-13(22,14(16,17)18)6-9(2)19-20/h3-5,22H,6-7H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 350.72 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3146998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).