1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione

C15H13ClN2O2 — CID 163349730

IUPAC1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione
SMILESCC#CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C15H13ClN2O2/c1-2-3-7-17-8-9-18(15(20)14(17)19)11-12-5-4-6-13(16)10-12/h4-6,8-10H,7,11H2,1H3
InChIKeyRLWNZNAURFTFMR-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.74
Rot. Bonds3

About 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione

1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione (PubChem CID 163349730) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione
PubChem CID163349730
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione
SMILESCC#CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O
InChIInChI=1S/C15H13ClN2O2/c1-2-3-7-17-8-9-18(15(20)14(17)19)11-12-5-4-6-13(16)10-12/h4-6,8-10H,7,11H2,1H3
InChIKeyRLWNZNAURFTFMR-UHFFFAOYSA-N
XLogP1.74
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)pyrazine-2,3-dione
CID 22520380
1-[(3-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrazine-2,3-dione
CID 22520455
1-[(3-chlorophenyl)methyl]-4-naphthalen-1-ylpyrazine-2,3-dione
CID 7286772
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 54683597
7-amino-2-[(3-chlorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
CID 54683295
1-[(3-chlorophenyl)methyl]-4,5-dimethylimidazole
CID 115624826
3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339985
N-(4-acetamidophenyl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599167
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]propanamide
CID 54705293
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-2-methylpropanamide
CID 54683431
2-[(3-chlorophenyl)methyl]-7-(diethylamino)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
CID 54683534

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
The IUPAC name of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione (CID 163349730) is 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione is CC#CCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O.
What is the InChIKey of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
The InChIKey is RLWNZNAURFTFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-2-3-7-17-8-9-18(15(20)14(17)19)11-12-5-4-6-13(16)10-12/h4-6,8-10H,7,11H2,1H3.
What are the key properties of 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione?
1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione has a molecular weight of 288.73 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-4-[(3-chlorophenyl)methyl]pyrazine-2,3-dione is sourced from PubChem (CID 163349730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).