2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid

C14H13N5O3 — CID 82271629

IUPAC2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid
SMILESCCn1c(CC(=O)O)cc(=O)n2nc(-c3cnccn3)cc12
InChIInChI=1S/C14H13N5O3/c1-2-18-9(6-14(21)22)5-13(20)19-12(18)7-10(17-19)11-8-15-3-4-16-11/h3-5,7-8H,2,6H2,1H3,(H,21,22)
InChIKeyVKIGMDDSFZOFSM-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.60
Rot. Bonds4

About 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid

2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid (PubChem CID 82271629) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid
PubChem CID82271629
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid
SMILESCCn1c(CC(=O)O)cc(=O)n2nc(-c3cnccn3)cc12
InChIInChI=1S/C14H13N5O3/c1-2-18-9(6-14(21)22)5-13(20)19-12(18)7-10(17-19)11-8-15-3-4-16-11/h3-5,7-8H,2,6H2,1H3,(H,21,22)
InChIKeyVKIGMDDSFZOFSM-UHFFFAOYSA-N
XLogP0.60
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid (CID 82271629) is 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid is CCn1c(CC(=O)O)cc(=O)n2nc(-c3cnccn3)cc12.
What is the InChIKey of 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
The InChIKey is VKIGMDDSFZOFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-2-18-9(6-14(21)22)5-13(20)19-12(18)7-10(17-19)11-8-15-3-4-16-11/h3-5,7-8H,2,6H2,1H3,(H,21,22).
What are the key properties of 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid?
2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid has a molecular weight of 299.29 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-7-oxo-2-pyrazin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 82271629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).