2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone

C12H11F3N2O2 — CID 127034298

IUPAC2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(c2ccccc2O)C1
InChIInChI=1S/C12H11F3N2O2/c1-7-6-9(8-4-2-3-5-10(8)18)17(16-7)11(19)12(13,14)15/h2-5,9,18H,6H2,1H3
InChIKeyOIXFQXIRKGZEEB-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.60
Rot. Bonds1

About 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone

2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 127034298) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID127034298
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(c2ccccc2O)C1
InChIInChI=1S/C12H11F3N2O2/c1-7-6-9(8-4-2-3-5-10(8)18)17(16-7)11(19)12(13,14)15/h2-5,9,18H,6H2,1H3
InChIKeyOIXFQXIRKGZEEB-UHFFFAOYSA-N
XLogP2.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone (CID 127034298) is 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone is CC1=NN(C(=O)C(F)(F)F)C(c2ccccc2O)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is OIXFQXIRKGZEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-6-9(8-4-2-3-5-10(8)18)17(16-7)11(19)12(13,14)15/h2-5,9,18H,6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone?
2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 272.23 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 127034298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).