5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine

C12H7ClFN3 — CID 166105026

IUPAC5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine
SMILESNc1ncc(Cl)nc1C#Cc1ccc(F)cc1
InChIInChI=1S/C12H7ClFN3/c13-11-7-16-12(15)10(17-11)6-3-8-1-4-9(14)5-2-8/h1-2,4-5,7H,(H2,15,16)
InChIKeyZQFBVDNXVSSYFG-UHFFFAOYSA-N
MW247.66 g/mol
LogP2.25
Rot. Bonds

About 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine

5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine (PubChem CID 166105026) has the molecular formula C12H7ClFN3 and a molecular weight of 247.66 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine
PubChem CID166105026
Molecular FormulaC12H7ClFN3
Molecular Weight247.66 g/mol
Exact Mass247.03
IUPAC Name5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine
SMILESNc1ncc(Cl)nc1C#Cc1ccc(F)cc1
InChIInChI=1S/C12H7ClFN3/c13-11-7-16-12(15)10(17-11)6-3-8-1-4-9(14)5-2-8/h1-2,4-5,7H,(H2,15,16)
InChIKeyZQFBVDNXVSSYFG-UHFFFAOYSA-N
XLogP2.25
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine?
The IUPAC name of 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine (CID 166105026) is 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine.
What is the SMILES notation for 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine?
The canonical SMILES for 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine is Nc1ncc(Cl)nc1C#Cc1ccc(F)cc1.
What is the InChIKey of 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine?
The InChIKey is ZQFBVDNXVSSYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3/c13-11-7-16-12(15)10(17-11)6-3-8-1-4-9(14)5-2-8/h1-2,4-5,7H,(H2,15,16).
What are the key properties of 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine?
5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine has a molecular weight of 247.66 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(4-fluorophenyl)ethynyl]pyrazin-2-amine is sourced from PubChem (CID 166105026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).