2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile

C15H17N7O — CID 57472752

IUPAC2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(CC#N)c(=O)c21
InChIInChI=1S/C15H17N7O/c1-2-3-7-21-13-12(11-18-22(8-4-16)14(13)23)19-15(21)20-9-5-17-6-10-20/h11,17H,5-10H2,1H3
InChIKeyGZQIFSGNRFFIFJ-UHFFFAOYSA-N
MW311.35 g/mol
LogP-0.45
Rot. Bonds3

About 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile

2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile (PubChem CID 57472752) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
PubChem CID57472752
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(CC#N)c(=O)c21
InChIInChI=1S/C15H17N7O/c1-2-3-7-21-13-12(11-18-22(8-4-16)14(13)23)19-15(21)20-9-5-17-6-10-20/h11,17H,5-10H2,1H3
InChIKeyGZQIFSGNRFFIFJ-UHFFFAOYSA-N
XLogP-0.45
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile?
The IUPAC name of 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile (CID 57472752) is 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile?
The canonical SMILES for 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile is CC#CCn1c(N2CCNCC2)nc2cnn(CC#N)c(=O)c21.
What is the InChIKey of 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile?
The InChIKey is GZQIFSGNRFFIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-2-3-7-21-13-12(11-18-22(8-4-16)14(13)23)19-15(21)20-9-5-17-6-10-20/h11,17H,5-10H2,1H3.
What are the key properties of 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile?
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile has a molecular weight of 311.35 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile is sourced from PubChem (CID 57472752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).