[1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate

C17H20N2O4 — CID 22160501

IUPAC[1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)c1ccc(C2=NNC(=O)CC2C)cc1
InChIInChI=1S/C17H20N2O4/c1-4-14(23-11(3)20)17(22)13-7-5-12(6-8-13)16-10(2)9-15(21)18-19-16/h5-8,10,14H,4,9H2,1-3H3,(H,18,21)
InChIKeyHUFZKSGYXVXQDV-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.07
Rot. Bonds5

About [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate

[1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate (PubChem CID 22160501) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate
PubChem CID22160501
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)c1ccc(C2=NNC(=O)CC2C)cc1
InChIInChI=1S/C17H20N2O4/c1-4-14(23-11(3)20)17(22)13-7-5-12(6-8-13)16-10(2)9-15(21)18-19-16/h5-8,10,14H,4,9H2,1-3H3,(H,18,21)
InChIKeyHUFZKSGYXVXQDV-UHFFFAOYSA-N
XLogP2.07
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate (CID 22160501) is [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate is CCC(OC(C)=O)C(=O)c1ccc(C2=NNC(=O)CC2C)cc1.
What is the InChIKey of [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate?
The InChIKey is HUFZKSGYXVXQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-14(23-11(3)20)17(22)13-7-5-12(6-8-13)16-10(2)9-15(21)18-19-16/h5-8,10,14H,4,9H2,1-3H3,(H,18,21).
What are the key properties of [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate?
[1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate has a molecular weight of 316.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 22160501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).