6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one

C14H20N2O2 — CID 91594789

IUPAC6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(C#CC(C)(O)C(C)C)ccc1=O
InChIInChI=1S/C14H20N2O2/c1-10(2)14(5,18)9-8-12-6-7-13(17)16(15-12)11(3)4/h6-7,10-11,18H,1-5H3
InChIKeyQJUFYXDXVVXKTJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.58
Rot. Bonds2

About 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one

6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one (PubChem CID 91594789) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
PubChem CID91594789
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(C#CC(C)(O)C(C)C)ccc1=O
InChIInChI=1S/C14H20N2O2/c1-10(2)14(5,18)9-8-12-6-7-13(17)16(15-12)11(3)4/h6-7,10-11,18H,1-5H3
InChIKeyQJUFYXDXVVXKTJ-UHFFFAOYSA-N
XLogP1.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(1-Hydroxycyclobutyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 69965733
6-(3-Hydroxypent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69966514
6-(3-Hydroxy-3-methylbut-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69966780
6-(3-Ethyl-3-hydroxypent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69966785
6-(3-Hydroxy-3-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 69967008
6-(3-Hydroxy-4-methylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one
CID 91011669
6-[2-(1-Hydroxycyclopentyl)ethynyl]-2-propan-2-ylpyridazin-3-one
CID 142202626
2-(3-Hydroxy-3-methylbutyl)-6-methylpyridazin-3-one
CID 79361714
6-(2-Hydroxypropan-2-yl)-2-propylpyridazin-3-one
CID 82442260
6-(2-Hydroxypropan-2-yl)-2-(2-methylpropyl)pyridazin-3-one
CID 82442339

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one (CID 91594789) is 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(C#CC(C)(O)C(C)C)ccc1=O.
What is the InChIKey of 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
The InChIKey is QJUFYXDXVVXKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)14(5,18)9-8-12-6-7-13(17)16(15-12)11(3)4/h6-7,10-11,18H,1-5H3.
What are the key properties of 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one?
6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-3,4-dimethylpent-1-ynyl)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 91594789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).