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

C7H9F3N2O2 — CID 66020842

IUPAC2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(CCO)c1=O
InChIInChI=1S/C7H9F3N2O2/c1-4-5(7(8,9)10)11-12(2-3-13)6(4)14/h11,13H,2-3H2,1H3
InChIKeyRTKICLYBOXPDLC-UHFFFAOYSA-N
MW210.15 g/mol
LogP0.50
Rot. Bonds2

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

2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66020842) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66020842
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(CCO)c1=O
InChIInChI=1S/C7H9F3N2O2/c1-4-5(7(8,9)10)11-12(2-3-13)6(4)14/h11,13H,2-3H2,1H3
InChIKeyRTKICLYBOXPDLC-UHFFFAOYSA-N
XLogP0.50
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66020842) is 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(C(F)(F)F)[nH]n(CCO)c1=O.
What is the InChIKey of 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is RTKICLYBOXPDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-4-5(7(8,9)10)11-12(2-3-13)6(4)14/h11,13H,2-3H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 210.15 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).