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

C13H16N4O — CID 58107637

IUPAC3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCC#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1
InChIInChI=1S/C13H16N4O/c1-4-7-9-8-14-11-12(15-9)17(13(18)16-11)10(5-2)6-3/h8,10H,5-6H2,1-3H3,(H,14,16,18)
InChIKeyRKWUIYMGQOAXEZ-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.85
Rot. Bonds3

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

3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 58107637) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID58107637
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCC#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1
InChIInChI=1S/C13H16N4O/c1-4-7-9-8-14-11-12(15-9)17(13(18)16-11)10(5-2)6-3/h8,10H,5-6H2,1-3H3,(H,14,16,18)
InChIKeyRKWUIYMGQOAXEZ-UHFFFAOYSA-N
XLogP1.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.85
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-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one (CID 58107637) is 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one is CC#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1.
What is the InChIKey of 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is RKWUIYMGQOAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-4-7-9-8-14-11-12(15-9)17(13(18)16-11)10(5-2)6-3/h8,10H,5-6H2,1-3H3,(H,14,16,18).
What are the key properties of 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one?
3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 244.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-5-prop-1-ynyl-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 58107637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).