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

C12H15N3O3 — CID 82271556

IUPAC2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid
SMILESCC(C)(C)c1cc2nc(CC(=O)O)cc(=O)n2[nH]1
InChIInChI=1S/C12H15N3O3/c1-12(2,3)8-6-9-13-7(5-11(17)18)4-10(16)15(9)14-8/h4,6,14H,5H2,1-3H3,(H,17,18)
InChIKeyVMHQRQZBBMFUPD-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.95
Rot. Bonds2

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

2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid (PubChem CID 82271556) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid
PubChem CID82271556
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid
SMILESCC(C)(C)c1cc2nc(CC(=O)O)cc(=O)n2[nH]1
InChIInChI=1S/C12H15N3O3/c1-12(2,3)8-6-9-13-7(5-11(17)18)4-10(16)15(9)14-8/h4,6,14H,5H2,1-3H3,(H,17,18)
InChIKeyVMHQRQZBBMFUPD-UHFFFAOYSA-N
XLogP0.95
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid (CID 82271556) is 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid is CC(C)(C)c1cc2nc(CC(=O)O)cc(=O)n2[nH]1.
What is the InChIKey of 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
The InChIKey is VMHQRQZBBMFUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(2,3)8-6-9-13-7(5-11(17)18)4-10(16)15(9)14-8/h4,6,14H,5H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 82271556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).