3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one

C16H14N4O — CID 58638363

IUPAC3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(-c2ccccc2)nc2cnn(C)c(=O)c21
InChIInChI=1S/C16H14N4O/c1-3-4-10-20-14-13(11-17-19(2)16(14)21)18-15(20)12-8-6-5-7-9-12/h5-9,11H,10H2,1-2H3
InChIKeyWNJHLRHQHOYGLE-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.82
Rot. Bonds2

About 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one

3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one (PubChem CID 58638363) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one
PubChem CID58638363
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(-c2ccccc2)nc2cnn(C)c(=O)c21
InChIInChI=1S/C16H14N4O/c1-3-4-10-20-14-13(11-17-19(2)16(14)21)18-15(20)12-8-6-5-7-9-12/h5-9,11H,10H2,1-2H3
InChIKeyWNJHLRHQHOYGLE-UHFFFAOYSA-N
XLogP1.82
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-methyl-2-pyridin-4-ylimidazo[4,5-d]pyridazin-4-one
CID 71038728
7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 58804595
3-ethyl-2-phenylquinazolin-4-one
CID 12626608
3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile
CID 68974708
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
3-but-2-ynyl-5-(2-oxo-2-pyridin-2-ylethyl)-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 158160776
2-phenyl-1-(5-phenylpenta-2,4-diynyl)benzimidazole
CID 3463728
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 57472816

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one (CID 58638363) is 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one is CC#CCn1c(-c2ccccc2)nc2cnn(C)c(=O)c21.
What is the InChIKey of 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one?
The InChIKey is WNJHLRHQHOYGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-3-4-10-20-14-13(11-17-19(2)16(14)21)18-15(20)12-8-6-5-7-9-12/h5-9,11H,10H2,1-2H3.
What are the key properties of 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one?
3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one has a molecular weight of 278.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 58638363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).