2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one

C13H13F3N2O2 — CID 107958335

IUPAC2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCCOc1ccc(N2N=C(C(F)(F)F)C(C)C2=O)cc1
InChIInChI=1S/C13H13F3N2O2/c1-3-20-10-6-4-9(5-7-10)18-12(19)8(2)11(17-18)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyQUIQBNNEVVFWHC-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.99
Rot. Bonds3

About 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one

2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 107958335) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID107958335
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCCOc1ccc(N2N=C(C(F)(F)F)C(C)C2=O)cc1
InChIInChI=1S/C13H13F3N2O2/c1-3-20-10-6-4-9(5-7-10)18-12(19)8(2)11(17-18)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyQUIQBNNEVVFWHC-UHFFFAOYSA-N
XLogP2.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
3-amino-1-(4-ethoxyphenyl)-4-methylazetidin-2-one
CID 112757927
5-(aminomethyl)-2-(4-ethoxyphenyl)-4H-pyrazol-3-one
CID 107958688
5-ethoxy-2-(trifluoromethyl)pyridine
CID 126758289
4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 4646886
4-[(4-ethoxyphenyl)iminomethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 3796701
(3aS,7aR)-2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7032574
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
N-(4-ethoxyphenyl)-2-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxoacetamide
CID 98131505
5-chloro-1-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 114020821
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 107958335) is 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one is CCOc1ccc(N2N=C(C(F)(F)F)C(C)C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is QUIQBNNEVVFWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-3-20-10-6-4-9(5-7-10)18-12(19)8(2)11(17-18)13(14,15)16/h4-8H,3H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 286.25 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 107958335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).