2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine

C9H5FN4 — CID 122487501

IUPAC2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine
SMILESC#Cc1cnc(-n2cc(F)cn2)cn1
InChIInChI=1S/C9H5FN4/c1-2-8-4-12-9(5-11-8)14-6-7(10)3-13-14/h1,3-6H
InChIKeyGXIDRAGVHUHZGZ-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.78
Rot. Bonds1

About 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine

2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine (PubChem CID 122487501) has the molecular formula C9H5FN4 and a molecular weight of 188.16 g/mol. Its IUPAC name is 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine.

Molecular Properties

Compound Name2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine
PubChem CID122487501
Molecular FormulaC9H5FN4
Molecular Weight188.16 g/mol
Exact Mass188.05
IUPAC Name2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine
SMILESC#Cc1cnc(-n2cc(F)cn2)cn1
InChIInChI=1S/C9H5FN4/c1-2-8-4-12-9(5-11-8)14-6-7(10)3-13-14/h1,3-6H
InChIKeyGXIDRAGVHUHZGZ-UHFFFAOYSA-N
XLogP0.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.78
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-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine?
The IUPAC name of 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine (CID 122487501) is 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine.
What is the SMILES notation for 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine?
The canonical SMILES for 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine is C#Cc1cnc(-n2cc(F)cn2)cn1.
What is the InChIKey of 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine?
The InChIKey is GXIDRAGVHUHZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4/c1-2-8-4-12-9(5-11-8)14-6-7(10)3-13-14/h1,3-6H.
What are the key properties of 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine?
2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine has a molecular weight of 188.16 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-(4-fluoropyrazol-1-yl)pyrazine is sourced from PubChem (CID 122487501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).