2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

C8H9F6N3O3 — CID 156696398

IUPAC2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESC[n+]1[nH]c(OCC(F)(F)F)cc1N.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H8F3N3O.C2HF3O2/c1-12-4(10)2-5(11-12)13-3-6(7,8)9;3-2(4,5)1(6)7/h2H,3H2,1H3,(H2,10,11);(H,6,7)
InChIKeyBEKSDWKTQOLKJG-UHFFFAOYSA-N
MW309.17 g/mol
LogP-0.34
Rot. Bonds2

About 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (PubChem CID 156696398) has the molecular formula C8H9F6N3O3 and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
PubChem CID156696398
Molecular FormulaC8H9F6N3O3
Molecular Weight309.17 g/mol
Exact Mass309.05
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESC[n+]1[nH]c(OCC(F)(F)F)cc1N.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H8F3N3O.C2HF3O2/c1-12-4(10)2-5(11-12)13-3-6(7,8)9;3-2(4,5)1(6)7/h2H,3H2,1H3,(H2,10,11);(H,6,7)
InChIKeyBEKSDWKTQOLKJG-UHFFFAOYSA-N
XLogP-0.34
TPSA95.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (CID 156696398) is 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is C[n+]1[nH]c(OCC(F)(F)F)cc1N.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The InChIKey is BEKSDWKTQOLKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O.C2HF3O2/c1-12-4(10)2-5(11-12)13-3-6(7,8)9;3-2(4,5)1(6)7/h2H,3H2,1H3,(H2,10,11);(H,6,7).
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate has a molecular weight of 309.17 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 156696398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).