1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium

C6H8F3N2+ — CID 162571217

IUPAC1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium
SMILESC[N+]1(C)C=CC(C(F)(F)F)=N1
InChIInChI=1S/C6H8F3N2/c1-11(2)4-3-5(10-11)6(7,8)9/h3-4H,1-2H3/q+1
InChIKeyJFBYOEPQMZNRLQ-UHFFFAOYSA-N
MW165.14 g/mol
LogP1.51
Rot. Bonds

About 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium

1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium (PubChem CID 162571217) has the molecular formula C6H8F3N2+ and a molecular weight of 165.14 g/mol. Its IUPAC name is 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium
PubChem CID162571217
Molecular FormulaC6H8F3N2+
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium
SMILESC[N+]1(C)C=CC(C(F)(F)F)=N1
InChIInChI=1S/C6H8F3N2/c1-11(2)4-3-5(10-11)6(7,8)9/h3-4H,1-2H3/q+1
InChIKeyJFBYOEPQMZNRLQ-UHFFFAOYSA-N
XLogP1.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium?
The IUPAC name of 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium (CID 162571217) is 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium.
What is the SMILES notation for 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium?
The canonical SMILES for 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium is C[N+]1(C)C=CC(C(F)(F)F)=N1.
What is the InChIKey of 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium?
The InChIKey is JFBYOEPQMZNRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N2/c1-11(2)4-3-5(10-11)6(7,8)9/h3-4H,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium?
1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium has a molecular weight of 165.14 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(trifluoromethyl)pyrazol-1-ium is sourced from PubChem (CID 162571217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).