5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one

C12H8F6N2O2 — CID 56945440

IUPAC5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH][nH]1
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)6-1-7(12(16,17)18)3-9(2-6)22-5-8-4-10(21)20-19-8/h1-4H,5H2,(H2,19,20,21)
InChIKeyUCAUVGXSNXVHHN-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.32
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one

5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 56945440) has the molecular formula C12H8F6N2O2 and a molecular weight of 326.20 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one
PubChem CID56945440
Molecular FormulaC12H8F6N2O2
Molecular Weight326.20 g/mol
Exact Mass326.05
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH][nH]1
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)6-1-7(12(16,17)18)3-9(2-6)22-5-8-4-10(21)20-19-8/h1-4H,5H2,(H2,19,20,21)
InChIKeyUCAUVGXSNXVHHN-UHFFFAOYSA-N
XLogP3.32
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-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

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one (CID 56945440) is 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one is O=c1cc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH][nH]1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is UCAUVGXSNXVHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O2/c13-11(14,15)6-1-7(12(16,17)18)3-9(2-6)22-5-8-4-10(21)20-19-8/h1-4H,5H2,(H2,19,20,21).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one?
5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 326.20 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 56945440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).