2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid

C15H13ClN4O3 — CID 54000224

IUPAC2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid
SMILESN#CCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C15H13ClN4O3/c16-13-12(10-5-2-1-3-6-10)20(9-11(21)22)15(23)14(19-13)18-8-4-7-17/h1-3,5-6H,4,8-9H2,(H,18,19)(H,21,22)
InChIKeyKLAQUJICYQOBCL-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.97
Rot. Bonds6

About 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid

2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid (PubChem CID 54000224) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid
PubChem CID54000224
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Name2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid
SMILESN#CCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C15H13ClN4O3/c16-13-12(10-5-2-1-3-6-10)20(9-11(21)22)15(23)14(19-13)18-8-4-7-17/h1-3,5-6H,4,8-9H2,(H,18,19)(H,21,22)
InChIKeyKLAQUJICYQOBCL-UHFFFAOYSA-N
XLogP1.97
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid (CID 54000224) is 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid is N#CCCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
The InChIKey is KLAQUJICYQOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c16-13-12(10-5-2-1-3-6-10)20(9-11(21)22)15(23)14(19-13)18-8-4-7-17/h1-3,5-6H,4,8-9H2,(H,18,19)(H,21,22).
What are the key properties of 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid?
2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid has a molecular weight of 332.75 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(2-cyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetic acid is sourced from PubChem (CID 54000224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).