2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one

C11H9F3N2O2 — CID 86203408

IUPAC2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-n2[nH]cc(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C11H9F3N2O2/c1-18-8-4-2-7(3-5-8)16-10(17)9(6-15-16)11(12,13)14/h2-6,15H,1H3
InChIKeyOXVAEOYNULTMCY-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.19
Rot. Bonds2

About 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one

2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 86203408) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID86203408
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccc(-n2[nH]cc(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C11H9F3N2O2/c1-18-8-4-2-7(3-5-8)16-10(17)9(6-15-16)11(12,13)14/h2-6,15H,1H3
InChIKeyOXVAEOYNULTMCY-UHFFFAOYSA-N
XLogP2.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one (CID 86203408) is 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one is COc1ccc(-n2[nH]cc(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is OXVAEOYNULTMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-18-8-4-2-7(3-5-8)16-10(17)9(6-15-16)11(12,13)14/h2-6,15H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one?
2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 258.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 86203408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).