(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate

C13H13N3O3 — CID 154857845

IUPAC(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate
SMILESCc1cc(=O)c(COC(=O)Cc2cccnc2)n[nH]1
InChIInChI=1S/C13H13N3O3/c1-9-5-12(17)11(16-15-9)8-19-13(18)6-10-3-2-4-14-7-10/h2-5,7H,6,8H2,1H3,(H,15,17)
InChIKeyZZVWHFQWIOBBJF-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.76
Rot. Bonds4

About (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate

(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate (PubChem CID 154857845) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate.

Molecular Properties

Compound Name(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate
PubChem CID154857845
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate
SMILESCc1cc(=O)c(COC(=O)Cc2cccnc2)n[nH]1
InChIInChI=1S/C13H13N3O3/c1-9-5-12(17)11(16-15-9)8-19-13(18)6-10-3-2-4-14-7-10/h2-5,7H,6,8H2,1H3,(H,15,17)
InChIKeyZZVWHFQWIOBBJF-UHFFFAOYSA-N
XLogP0.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate?
The IUPAC name of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate (CID 154857845) is (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate.
What is the SMILES notation for (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate?
The canonical SMILES for (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate is Cc1cc(=O)c(COC(=O)Cc2cccnc2)n[nH]1.
What is the InChIKey of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate?
The InChIKey is ZZVWHFQWIOBBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-5-12(17)11(16-15-9)8-19-13(18)6-10-3-2-4-14-7-10/h2-5,7H,6,8H2,1H3,(H,15,17).
What are the key properties of (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate?
(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate has a molecular weight of 259.26 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxo-1H-pyridazin-3-yl)methyl 2-pyridin-3-ylacetate is sourced from PubChem (CID 154857845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).