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

C15H16ClF3N2O3 — CID 3147029

IUPAC2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O3/c1-3-10-7-14(23,15(17,18)19)21(20-10)13(22)8-24-11-4-5-12(16)9(2)6-11/h4-6,23H,3,7-8H2,1-2H3
InChIKeyBOGWKWLAIBBACX-UHFFFAOYSA-N
MW364.75 g/mol
LogP3.28
Rot. Bonds4

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

2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3147029) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3147029
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O3/c1-3-10-7-14(23,15(17,18)19)21(20-10)13(22)8-24-11-4-5-12(16)9(2)6-11/h4-6,23H,3,7-8H2,1-2H3
InChIKeyBOGWKWLAIBBACX-UHFFFAOYSA-N
XLogP3.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 53.28
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-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3147029) is 2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCC1=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-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is BOGWKWLAIBBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3/c1-3-10-7-14(23,15(17,18)19)21(20-10)13(22)8-24-11-4-5-12(16)9(2)6-11/h4-6,23H,3,7-8H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 364.75 g/mol, XLogP of 3.28, 4 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-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3147029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).