2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine

C16H11ClN4 — CID 11335402

IUPAC2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine
SMILESCc1nc(C#Cc2cccc(Cl)c2)cn1-c1cnccn1
InChIInChI=1S/C16H11ClN4/c1-12-20-15(6-5-13-3-2-4-14(17)9-13)11-21(12)16-10-18-7-8-19-16/h2-4,7-11H,1H3
InChIKeyJQAKYAFUFDFZNV-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.02
Rot. Bonds1

About 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine

2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine (PubChem CID 11335402) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine
PubChem CID11335402
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine
SMILESCc1nc(C#Cc2cccc(Cl)c2)cn1-c1cnccn1
InChIInChI=1S/C16H11ClN4/c1-12-20-15(6-5-13-3-2-4-14(17)9-13)11-21(12)16-10-18-7-8-19-16/h2-4,7-11H,1H3
InChIKeyJQAKYAFUFDFZNV-UHFFFAOYSA-N
XLogP3.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine (CID 11335402) is 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine is Cc1nc(C#Cc2cccc(Cl)c2)cn1-c1cnccn1.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine?
The InChIKey is JQAKYAFUFDFZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c1-12-20-15(6-5-13-3-2-4-14(17)9-13)11-21(12)16-10-18-7-8-19-16/h2-4,7-11H,1H3.
What are the key properties of 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine?
2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine has a molecular weight of 294.75 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)ethynyl]-2-methylimidazol-1-yl]pyrazine is sourced from PubChem (CID 11335402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).