2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid

C13H15N3O4 — CID 82271564

IUPAC2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C13H15N3O4/c17-12-5-9(6-13(18)19)14-11-7-10(15-16(11)12)8-1-3-20-4-2-8/h5,7-8,15H,1-4,6H2,(H,18,19)
InChIKeyVSTKJRGIKQBSPJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.54
Rot. Bonds3

About 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid

2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid (PubChem CID 82271564) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
PubChem CID82271564
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C13H15N3O4/c17-12-5-9(6-13(18)19)14-11-7-10(15-16(11)12)8-1-3-20-4-2-8/h5,7-8,15H,1-4,6H2,(H,18,19)
InChIKeyVSTKJRGIKQBSPJ-UHFFFAOYSA-N
XLogP0.54
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid (CID 82271564) is 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid is O=C(O)Cc1cc(=O)n2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The InChIKey is VSTKJRGIKQBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-12-5-9(6-13(18)19)14-11-7-10(15-16(11)12)8-1-3-20-4-2-8/h5,7-8,15H,1-4,6H2,(H,18,19).
What are the key properties of 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 82271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).