5-methyl-2-pent-4-ynylpyridazin-3-one

C10H12N2O — CID 106548860

IUPAC5-methyl-2-pent-4-ynylpyridazin-3-one
SMILESC#CCCCn1ncc(C)cc1=O
InChIInChI=1S/C10H12N2O/c1-3-4-5-6-12-10(13)7-9(2)8-11-12/h1,7-8H,4-6H2,2H3
InChIKeyITVIWLLUNWHNDE-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.97
Rot. Bonds3

About 5-methyl-2-pent-4-ynylpyridazin-3-one

5-methyl-2-pent-4-ynylpyridazin-3-one (PubChem CID 106548860) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-methyl-2-pent-4-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-methyl-2-pent-4-ynylpyridazin-3-one
PubChem CID106548860
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name5-methyl-2-pent-4-ynylpyridazin-3-one
SMILESC#CCCCn1ncc(C)cc1=O
InChIInChI=1S/C10H12N2O/c1-3-4-5-6-12-10(13)7-9(2)8-11-12/h1,7-8H,4-6H2,2H3
InChIKeyITVIWLLUNWHNDE-UHFFFAOYSA-N
XLogP0.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-(3-Fluorobutyl)-5-methylpyridazin-3-one
CID 131183205
2-(2-Methylprop-2-enyl)pyridazin-3-one
CID 89140353
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-(propan-2-yl)-2,3-dihydropyridazin-3-one
CID 125451803
2-Cyclopropyl-5-methylpyridazin-3(2H)-one
CID 125452004
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
2,5-Dimethylpyridazin-3-one;ethane
CID 144053992
Ethane;5-methyl-2-propan-2-ylpyridazin-3-one
CID 169135485
2-Cyclobutyl-5-methylpyridazin-3-one;propane
CID 171811526
4-Methyl-2-propylpyridazin-3-one
CID 174155037
2-Butyl-4-methylpyridazin-3-one
CID 174155092

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pent-4-ynylpyridazin-3-one?
The IUPAC name of 5-methyl-2-pent-4-ynylpyridazin-3-one (CID 106548860) is 5-methyl-2-pent-4-ynylpyridazin-3-one.
What is the SMILES notation for 5-methyl-2-pent-4-ynylpyridazin-3-one?
The canonical SMILES for 5-methyl-2-pent-4-ynylpyridazin-3-one is C#CCCCn1ncc(C)cc1=O.
What is the InChIKey of 5-methyl-2-pent-4-ynylpyridazin-3-one?
The InChIKey is ITVIWLLUNWHNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-3-4-5-6-12-10(13)7-9(2)8-11-12/h1,7-8H,4-6H2,2H3.
What are the key properties of 5-methyl-2-pent-4-ynylpyridazin-3-one?
5-methyl-2-pent-4-ynylpyridazin-3-one has a molecular weight of 176.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pent-4-ynylpyridazin-3-one is sourced from PubChem (CID 106548860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).