2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C12H11F3N2O2 — CID 66023164

IUPAC2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccccc1-n1[nH]c(C(F)(F)F)c(C)c1=O
InChIInChI=1S/C12H11F3N2O2/c1-7-10(12(13,14)15)16-17(11(7)18)8-5-3-4-6-9(8)19-2/h3-6,16H,1-2H3
InChIKeyOVCVIMZGLCSYRR-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.50
Rot. Bonds2

About 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66023164) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66023164
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCOc1ccccc1-n1[nH]c(C(F)(F)F)c(C)c1=O
InChIInChI=1S/C12H11F3N2O2/c1-7-10(12(13,14)15)16-17(11(7)18)8-5-3-4-6-9(8)19-2/h3-6,16H,1-2H3
InChIKeyOVCVIMZGLCSYRR-UHFFFAOYSA-N
XLogP2.50
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66023164) is 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is COc1ccccc1-n1[nH]c(C(F)(F)F)c(C)c1=O.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is OVCVIMZGLCSYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-10(12(13,14)15)16-17(11(7)18)8-5-3-4-6-9(8)19-2/h3-6,16H,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 272.23 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66023164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).