4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C11H9F3N2O2 — CID 115068747

IUPAC4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CO)c[nH]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)8-1-3-9(4-2-8)16-10(18)7(6-17)5-15-16/h1-5,15,17H,6H2
InChIKeyHEGNZDDWTBAGRY-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.68
Rot. Bonds2

About 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 115068747) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID115068747
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CO)c[nH]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)8-1-3-9(4-2-8)16-10(18)7(6-17)5-15-16/h1-5,15,17H,6H2
InChIKeyHEGNZDDWTBAGRY-UHFFFAOYSA-N
XLogP1.68
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
CID 115068749
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
CID 135790031
4-(aminomethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-3-one
CID 83882340
4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
CID 117123169
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
CID 117123174
[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 59645338
[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 58733868
5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 81248231

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 115068747) is 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1c(CO)c[nH]n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is HEGNZDDWTBAGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)8-1-3-9(4-2-8)16-10(18)7(6-17)5-15-16/h1-5,15,17H,6H2.
What are the key properties of 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 258.20 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).