6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one

C17H14N3O3+ — CID 134912932

IUPAC6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one
SMILESCC(=O)c1nn(-c2ccccc2)c(=O)c(-[n+]2ccccc2)c1O
InChIInChI=1S/C17H13N3O3/c1-12(21)14-16(22)15(19-10-6-3-7-11-19)17(23)20(18-14)13-8-4-2-5-9-13/h2-11H,1H3/p+1
InChIKeyDSYBHGZJEGQFAM-UHFFFAOYSA-O
MW308.32 g/mol
LogP1.42
Rot. Bonds3

About 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one

6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one (PubChem CID 134912932) has the molecular formula C17H14N3O3+ and a molecular weight of 308.32 g/mol. Its IUPAC name is 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one.

Molecular Properties

Compound Name6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one
PubChem CID134912932
Molecular FormulaC17H14N3O3+
Molecular Weight308.32 g/mol
Exact Mass308.10
IUPAC Name6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one
SMILESCC(=O)c1nn(-c2ccccc2)c(=O)c(-[n+]2ccccc2)c1O
InChIInChI=1S/C17H13N3O3/c1-12(21)14-16(22)15(19-10-6-3-7-11-19)17(23)20(18-14)13-8-4-2-5-9-13/h2-11H,1H3/p+1
InChIKeyDSYBHGZJEGQFAM-UHFFFAOYSA-O
XLogP1.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one?
The IUPAC name of 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one (CID 134912932) is 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one.
What is the SMILES notation for 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one?
The canonical SMILES for 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one is CC(=O)c1nn(-c2ccccc2)c(=O)c(-[n+]2ccccc2)c1O.
What is the InChIKey of 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one?
The InChIKey is DSYBHGZJEGQFAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13N3O3/c1-12(21)14-16(22)15(19-10-6-3-7-11-19)17(23)20(18-14)13-8-4-2-5-9-13/h2-11H,1H3/p+1.
What are the key properties of 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one?
6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one has a molecular weight of 308.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-hydroxy-2-phenyl-4-pyridin-1-ium-1-ylpyridazin-3-one is sourced from PubChem (CID 134912932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).