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

C15H17F3N2O3 — CID 3146999

IUPAC2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-9-4-10(2)6-12(5-9)23-8-13(21)20-14(22,15(16,17)18)7-11(3)19-20/h4-6,22H,7-8H2,1-3H3
InChIKeyMLKCBTJNARVFNP-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.54
Rot. Bonds3

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

2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3146999) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3146999
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-9-4-10(2)6-12(5-9)23-8-13(21)20-14(22,15(16,17)18)7-11(3)19-20/h4-6,22H,7-8H2,1-3H3
InChIKeyMLKCBTJNARVFNP-UHFFFAOYSA-N
XLogP2.54
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3146999) is 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is MLKCBTJNARVFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-9-4-10(2)6-12(5-9)23-8-13(21)20-14(22,15(16,17)18)7-11(3)19-20/h4-6,22H,7-8H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 330.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3146999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).