5-propanoylpyrazine-2-carboxylic acid

C8H8N2O3 — CID 22004504

IUPAC5-propanoylpyrazine-2-carboxylic acid
SMILESCCC(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C8H8N2O3/c1-2-7(11)5-3-10-6(4-9-5)8(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyMKWNPDGPVZXTLG-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.77
Rot. Bonds3

About 5-propanoylpyrazine-2-carboxylic acid

5-propanoylpyrazine-2-carboxylic acid (PubChem CID 22004504) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5-propanoylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-propanoylpyrazine-2-carboxylic acid
PubChem CID22004504
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name5-propanoylpyrazine-2-carboxylic acid
SMILESCCC(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C8H8N2O3/c1-2-7(11)5-3-10-6(4-9-5)8(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyMKWNPDGPVZXTLG-UHFFFAOYSA-N
XLogP0.77
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propanoylpyrazine-2-carboxylic acid?
The IUPAC name of 5-propanoylpyrazine-2-carboxylic acid (CID 22004504) is 5-propanoylpyrazine-2-carboxylic acid.
What is the SMILES notation for 5-propanoylpyrazine-2-carboxylic acid?
The canonical SMILES for 5-propanoylpyrazine-2-carboxylic acid is CCC(=O)c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-propanoylpyrazine-2-carboxylic acid?
The InChIKey is MKWNPDGPVZXTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-2-7(11)5-3-10-6(4-9-5)8(12)13/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 5-propanoylpyrazine-2-carboxylic acid?
5-propanoylpyrazine-2-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoylpyrazine-2-carboxylic acid is sourced from PubChem (CID 22004504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).