3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one

C12H11N3O2 — CID 58072235

IUPAC3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one
SMILESCC(=O)c1nn(-c2cccnc2)cc(C)c1=O
InChIInChI=1S/C12H11N3O2/c1-8-7-15(10-4-3-5-13-6-10)14-11(9(2)16)12(8)17/h3-7H,1-2H3
InChIKeyKPDMCZATVUYIKP-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.14
Rot. Bonds2

About 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one

3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one (PubChem CID 58072235) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one
PubChem CID58072235
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one
SMILESCC(=O)c1nn(-c2cccnc2)cc(C)c1=O
InChIInChI=1S/C12H11N3O2/c1-8-7-15(10-4-3-5-13-6-10)14-11(9(2)16)12(8)17/h3-7H,1-2H3
InChIKeyKPDMCZATVUYIKP-UHFFFAOYSA-N
XLogP1.14
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one?
The IUPAC name of 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one (CID 58072235) is 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one.
What is the SMILES notation for 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one?
The canonical SMILES for 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one is CC(=O)c1nn(-c2cccnc2)cc(C)c1=O.
What is the InChIKey of 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one?
The InChIKey is KPDMCZATVUYIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-7-15(10-4-3-5-13-6-10)14-11(9(2)16)12(8)17/h3-7H,1-2H3.
What are the key properties of 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one?
3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one has a molecular weight of 229.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-methyl-1-pyridin-3-ylpyridazin-4-one is sourced from PubChem (CID 58072235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).