1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium

C5H5F3N2O — CID 22667583

IUPAC1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium
SMILESCn1ccc(C(F)(F)F)[n+]1[O-]
InChIInChI=1S/C5H5F3N2O/c1-9-3-2-4(10(9)11)5(6,7)8/h2-3H,1H3
InChIKeyLPCGXSPGOAFRPH-UHFFFAOYSA-N
MW166.10 g/mol
LogP0.68
Rot. Bonds

About 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium

1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium (PubChem CID 22667583) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium.

Molecular Properties

Compound Name1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium
PubChem CID22667583
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC Name1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium
SMILESCn1ccc(C(F)(F)F)[n+]1[O-]
InChIInChI=1S/C5H5F3N2O/c1-9-3-2-4(10(9)11)5(6,7)8/h2-3H,1H3
InChIKeyLPCGXSPGOAFRPH-UHFFFAOYSA-N
XLogP0.68
TPSA31.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium 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 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium?
The IUPAC name of 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium (CID 22667583) is 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium.
What is the SMILES notation for 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium?
The canonical SMILES for 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium is Cn1ccc(C(F)(F)F)[n+]1[O-].
What is the InChIKey of 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium?
The InChIKey is LPCGXSPGOAFRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c1-9-3-2-4(10(9)11)5(6,7)8/h2-3H,1H3.
What are the key properties of 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium?
1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium has a molecular weight of 166.10 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxido-3-(trifluoromethyl)pyrazol-2-ium is sourced from PubChem (CID 22667583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).