3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one

C14H18N6O — CID 89039633

IUPAC3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one
SMILESC#CCn1ncc2nc(N3CCNCC3)n(CC)c2c1=O
InChIInChI=1S/C14H18N6O/c1-3-7-20-13(21)12-11(10-16-20)17-14(19(12)4-2)18-8-5-15-6-9-18/h1,10,15H,4-9H2,2H3
InChIKeyVXQWJYBMIFXAOP-UHFFFAOYSA-N
MW286.34 g/mol
LogP-0.34
Rot. Bonds3

About 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one

3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one (PubChem CID 89039633) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one
PubChem CID89039633
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one
SMILESC#CCn1ncc2nc(N3CCNCC3)n(CC)c2c1=O
InChIInChI=1S/C14H18N6O/c1-3-7-20-13(21)12-11(10-16-20)17-14(19(12)4-2)18-8-5-15-6-9-18/h1,10,15H,4-9H2,2H3
InChIKeyVXQWJYBMIFXAOP-UHFFFAOYSA-N
XLogP-0.34
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one (CID 89039633) is 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one is C#CCn1ncc2nc(N3CCNCC3)n(CC)c2c1=O.
What is the InChIKey of 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one?
The InChIKey is VXQWJYBMIFXAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-3-7-20-13(21)12-11(10-16-20)17-14(19(12)4-2)18-8-5-15-6-9-18/h1,10,15H,4-9H2,2H3.
What are the key properties of 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one?
3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one has a molecular weight of 286.34 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-piperazin-1-yl-5-prop-2-ynylimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 89039633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).