2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

C12H14F2N4O3 — CID 166518370

IUPAC2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(C(C)(F)F)nn12
InChIInChI=1S/C12H14F2N4O3/c1-6(2)10-16-17(5-9(19)20)11(21)7-4-8(12(3,13)14)15-18(7)10/h4,6H,5H2,1-3H3,(H,19,20)
InChIKeyQMPBZSWFGCCCGI-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.21
Rot. Bonds4

About 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (PubChem CID 166518370) has the molecular formula C12H14F2N4O3 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
PubChem CID166518370
Molecular FormulaC12H14F2N4O3
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2cc(C(C)(F)F)nn12
InChIInChI=1S/C12H14F2N4O3/c1-6(2)10-16-17(5-9(19)20)11(21)7-4-8(12(3,13)14)15-18(7)10/h4,6H,5H2,1-3H3,(H,19,20)
InChIKeyQMPBZSWFGCCCGI-UHFFFAOYSA-N
XLogP1.21
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (CID 166518370) is 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is CC(C)c1nn(CC(=O)O)c(=O)c2cc(C(C)(F)F)nn12.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The InChIKey is QMPBZSWFGCCCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3/c1-6(2)10-16-17(5-9(19)20)11(21)7-4-8(12(3,13)14)15-18(7)10/h4,6H,5H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid has a molecular weight of 300.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is sourced from PubChem (CID 166518370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).