3-(butylcarbamoyl)pyrazine-2-carboxylic acid

C10H13N3O3 — CID 3713004

IUPAC3-(butylcarbamoyl)pyrazine-2-carboxylic acid
SMILESCCCCNC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C10H13N3O3/c1-2-3-4-13-9(14)7-8(10(15)16)12-6-5-11-7/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyUTKDUXNFSLFUDQ-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.70
Rot. Bonds5

About 3-(butylcarbamoyl)pyrazine-2-carboxylic acid

3-(butylcarbamoyl)pyrazine-2-carboxylic acid (PubChem CID 3713004) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(butylcarbamoyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(butylcarbamoyl)pyrazine-2-carboxylic acid
PubChem CID3713004
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-(butylcarbamoyl)pyrazine-2-carboxylic acid
SMILESCCCCNC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C10H13N3O3/c1-2-3-4-13-9(14)7-8(10(15)16)12-6-5-11-7/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyUTKDUXNFSLFUDQ-UHFFFAOYSA-N
XLogP0.70
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butylcarbamoyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(butylcarbamoyl)pyrazine-2-carboxylic acid (CID 3713004) is 3-(butylcarbamoyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(butylcarbamoyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(butylcarbamoyl)pyrazine-2-carboxylic acid is CCCCNC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-(butylcarbamoyl)pyrazine-2-carboxylic acid?
The InChIKey is UTKDUXNFSLFUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-2-3-4-13-9(14)7-8(10(15)16)12-6-5-11-7/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(butylcarbamoyl)pyrazine-2-carboxylic acid?
3-(butylcarbamoyl)pyrazine-2-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 3713004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).