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

C13H14F2N4O3 — CID 166518397

IUPAC2-[2-(2,2-difluorocyclopropyl)-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(C3CC3(F)F)nn12
InChIInChI=1S/C13H14F2N4O3/c1-6(2)11-17-18(5-10(20)21)12(22)9-3-8(16-19(9)11)7-4-13(7,14)15/h3,6-7H,4-5H2,1-2H3,(H,20,21)
InChIKeyGHDVHFBXQMNUQS-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.22
Rot. Bonds4

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

2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (PubChem CID 166518397) has the molecular formula C13H14F2N4O3 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
PubChem CID166518397
Molecular FormulaC13H14F2N4O3
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name2-[2-(2,2-difluorocyclopropyl)-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(C3CC3(F)F)nn12
InChIInChI=1S/C13H14F2N4O3/c1-6(2)11-17-18(5-10(20)21)12(22)9-3-8(16-19(9)11)7-4-13(7,14)15/h3,6-7H,4-5H2,1-2H3,(H,20,21)
InChIKeyGHDVHFBXQMNUQS-UHFFFAOYSA-N
XLogP1.22
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The IUPAC name of 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (CID 166518397) is 2-[2-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2,2-difluorocyclopropyl)-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(C3CC3(F)F)nn12.
What is the InChIKey of 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The InChIKey is GHDVHFBXQMNUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O3/c1-6(2)11-17-18(5-10(20)21)12(22)9-3-8(16-19(9)11)7-4-13(7,14)15/h3,6-7H,4-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid has a molecular weight of 312.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluorocyclopropyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is sourced from PubChem (CID 166518397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).