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

C12H14N4O — CID 23729157

IUPAC5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
SMILESC#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1
InChIInChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
InChIKeyRSQGZEAXODVTOL-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.46
Rot. Bonds3

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

5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 23729157) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID23729157
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
SMILESC#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1
InChIInChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
InChIKeyRSQGZEAXODVTOL-UHFFFAOYSA-N
XLogP1.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.46
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 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one (CID 23729157) is 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one is C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1.
What is the InChIKey of 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is RSQGZEAXODVTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17).
What are the key properties of 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one?
5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 230.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 23729157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).