[5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate

C13H13F3N4O2 — CID 177304685

IUPAC[5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(-c2nc(C)c(C)nc2C)n1
InChIInChI=1S/C13H13F3N4O2/c1-6-5-10(22-12(21)13(14,15)16)20(19-6)11-9(4)17-7(2)8(3)18-11/h5H,1-4H3
InChIKeyMTWHXEZXQNXVJF-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.36
Rot. Bonds2

About [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate

[5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 177304685) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID177304685
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name[5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(-c2nc(C)c(C)nc2C)n1
InChIInChI=1S/C13H13F3N4O2/c1-6-5-10(22-12(21)13(14,15)16)20(19-6)11-9(4)17-7(2)8(3)18-11/h5H,1-4H3
InChIKeyMTWHXEZXQNXVJF-UHFFFAOYSA-N
XLogP2.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate (CID 177304685) is [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)n(-c2nc(C)c(C)nc2C)n1.
What is the InChIKey of [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is MTWHXEZXQNXVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-6-5-10(22-12(21)13(14,15)16)20(19-6)11-9(4)17-7(2)8(3)18-11/h5H,1-4H3.
What are the key properties of [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate?
[5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 314.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(3,5,6-trimethylpyrazin-2-yl)pyrazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 177304685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).