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

C15H16ClF3N2O3 — CID 4137458

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)COc2cc(C)c(Cl)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O3/c1-8-4-11(5-9(2)13(8)16)24-7-12(22)21-14(23,15(17,18)19)6-10(3)20-21/h4-5,23H,6-7H2,1-3H3
InChIKeyFAONQKBPGYDYJG-UHFFFAOYSA-N
MW364.75 g/mol
LogP3.19
Rot. Bonds3

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

2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4137458) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID4137458
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)COc2cc(C)c(Cl)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O3/c1-8-4-11(5-9(2)13(8)16)24-7-12(22)21-14(23,15(17,18)19)6-10(3)20-21/h4-5,23H,6-7H2,1-3H3
InChIKeyFAONQKBPGYDYJG-UHFFFAOYSA-N
XLogP3.19
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 4137458) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)COc2cc(C)c(Cl)c(C)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is FAONQKBPGYDYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3/c1-8-4-11(5-9(2)13(8)16)24-7-12(22)21-14(23,15(17,18)19)6-10(3)20-21/h4-5,23H,6-7H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 364.75 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4137458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).