3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one

C7H4N4O — CID 66865237

IUPAC3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one
SMILESC#Cn1c(=O)[nH]c2nccnc21
InChIInChI=1S/C7H4N4O/c1-2-11-6-5(10-7(11)12)8-3-4-9-6/h1,3-4H,(H,8,10,12)
InChIKeyNKGWCDXSZNYFOM-UHFFFAOYSA-N
MW160.14 g/mol
LogP-0.44
Rot. Bonds

About 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one

3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 66865237) has the molecular formula C7H4N4O and a molecular weight of 160.14 g/mol. Its IUPAC name is 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID66865237
Molecular FormulaC7H4N4O
Molecular Weight160.14 g/mol
Exact Mass160.04
IUPAC Name3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one
SMILESC#Cn1c(=O)[nH]c2nccnc21
InChIInChI=1S/C7H4N4O/c1-2-11-6-5(10-7(11)12)8-3-4-9-6/h1,3-4H,(H,8,10,12)
InChIKeyNKGWCDXSZNYFOM-UHFFFAOYSA-N
XLogP-0.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
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 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one (CID 66865237) is 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one is C#Cn1c(=O)[nH]c2nccnc21.
What is the InChIKey of 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is NKGWCDXSZNYFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O/c1-2-11-6-5(10-7(11)12)8-3-4-9-6/h1,3-4H,(H,8,10,12).
What are the key properties of 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one?
3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 160.14 g/mol, XLogP of -0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 66865237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).