1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate

C8H8F6N2O2 — CID 90013997

IUPAC1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate
SMILESCn1c(C(F)(F)F)cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H8F3N2.C2HF3O2/c1-10-4-3-5(11(10)2)6(7,8)9;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGMCOURCYCUGWNL-UHFFFAOYSA-M
MW278.15 g/mol
LogP0.17
Rot. Bonds

About 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate

1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 90013997) has the molecular formula C8H8F6N2O2 and a molecular weight of 278.15 g/mol. Its IUPAC name is 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate
PubChem CID90013997
Molecular FormulaC8H8F6N2O2
Molecular Weight278.15 g/mol
Exact Mass278.05
IUPAC Name1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate
SMILESCn1c(C(F)(F)F)cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H8F3N2.C2HF3O2/c1-10-4-3-5(11(10)2)6(7,8)9;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGMCOURCYCUGWNL-UHFFFAOYSA-M
XLogP0.17
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate (CID 90013997) is 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate is Cn1c(C(F)(F)F)cc[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is GMCOURCYCUGWNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8F3N2.C2HF3O2/c1-10-4-3-5(11(10)2)6(7,8)9;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate?
1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 278.15 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(trifluoromethyl)pyrazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 90013997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).