5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

C8H12F3N3O3 — CID 146278773

IUPAC5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESCCOc1cc(N)[n+](C)[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11N3O.C2HF3O2/c1-3-10-6-4-5(7)9(2)8-6;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H2,7,8);(H,6,7)
InChIKeyCIQPNYSCLUVBSZ-UHFFFAOYSA-N
MW255.20 g/mol
LogP-0.88
Rot. Bonds2

About 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate

5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (PubChem CID 146278773) has the molecular formula C8H12F3N3O3 and a molecular weight of 255.20 g/mol. Its IUPAC name is 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
PubChem CID146278773
Molecular FormulaC8H12F3N3O3
Molecular Weight255.20 g/mol
Exact Mass255.08
IUPAC Name5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate
SMILESCCOc1cc(N)[n+](C)[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11N3O.C2HF3O2/c1-3-10-6-4-5(7)9(2)8-6;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H2,7,8);(H,6,7)
InChIKeyCIQPNYSCLUVBSZ-UHFFFAOYSA-N
XLogP-0.88
TPSA95.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 5-0.88
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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Related Compounds

CID 156696157
CID 156696157
CID 156696185
CID 156696185
CID 156696398
CID 156696398
CID 156696546
CID 156696546
CID 166003684
CID 166003684
CID 173838907
CID 173838907
CID 174343034
CID 174343034
CID 11031831
CID 11031831
CID 156696399
CID 156696399
CID 160376855
CID 160376855
CID 66769653
CID 66769653
CID 84076161
CID 84076161

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The IUPAC name of 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate (CID 146278773) is 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The canonical SMILES for 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is CCOc1cc(N)[n+](C)[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
The InChIKey is CIQPNYSCLUVBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O.C2HF3O2/c1-3-10-6-4-5(7)9(2)8-6;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H2,7,8);(H,6,7).
What are the key properties of 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate?
5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate has a molecular weight of 255.20 g/mol, XLogP of -0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-methyl-1H-pyrazol-2-ium-3-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 146278773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).