2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

C12H13F3N4O4 — CID 166803276

IUPAC2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(C(O)C(F)(F)F)nn12
InChIInChI=1S/C12H13F3N4O4/c1-5(2)10-17-18(4-8(20)21)11(23)7-3-6(16-19(7)10)9(22)12(13,14)15/h3,5,9,22H,4H2,1-2H3,(H,20,21)
InChIKeyQBOUPPOMQLEKDS-UHFFFAOYSA-N
MW334.25 g/mol
LogP0.69
Rot. Bonds4

About 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (PubChem CID 166803276) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
PubChem CID166803276
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(C(O)C(F)(F)F)nn12
InChIInChI=1S/C12H13F3N4O4/c1-5(2)10-17-18(4-8(20)21)11(23)7-3-6(16-19(7)10)9(22)12(13,14)15/h3,5,9,22H,4H2,1-2H3,(H,20,21)
InChIKeyQBOUPPOMQLEKDS-UHFFFAOYSA-N
XLogP0.69
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (CID 166803276) is 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is CC(C)c1nn(CC(=O)O)c(=O)c2cc(C(O)C(F)(F)F)nn12.
What is the InChIKey of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The InChIKey is QBOUPPOMQLEKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c1-5(2)10-17-18(4-8(20)21)11(23)7-3-6(16-19(7)10)9(22)12(13,14)15/h3,5,9,22H,4H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid has a molecular weight of 334.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-7-propan-2-yl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is sourced from PubChem (CID 166803276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).