2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate

C7H9F3N2O2 — CID 155642131

IUPAC2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate
SMILESCc1cc[n+](C)[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c1-5-3-4-7(2)6-5;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7)
InChIKeyAKSXIFARYGCVGW-UHFFFAOYSA-N
MW210.16 g/mol
LogP-0.55
Rot. Bonds

About 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate

2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate (PubChem CID 155642131) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.16 g/mol. Its IUPAC name is 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate
PubChem CID155642131
Molecular FormulaC7H9F3N2O2
Molecular Weight210.16 g/mol
Exact Mass210.06
IUPAC Name2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate
SMILESCc1cc[n+](C)[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c1-5-3-4-7(2)6-5;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7)
InChIKeyAKSXIFARYGCVGW-UHFFFAOYSA-N
XLogP-0.55
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate (CID 155642131) is 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate is Cc1cc[n+](C)[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate?
The InChIKey is AKSXIFARYGCVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C2HF3O2/c1-5-3-4-7(2)6-5;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7).
What are the key properties of 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate?
2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate has a molecular weight of 210.16 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1H-pyrazol-2-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155642131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).