3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one

C20H17FN2O3 — CID 58072236

IUPAC3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2ccc(OCc3ccccc3)cc2F)cc(C)c1=O
InChIInChI=1S/C20H17FN2O3/c1-13-11-23(22-19(14(2)24)20(13)25)18-9-8-16(10-17(18)21)26-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyHCLPIFFRTZJJSX-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.46
Rot. Bonds5

About 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one

3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one (PubChem CID 58072236) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one.

Molecular Properties

Compound Name3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one
PubChem CID58072236
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one
SMILESCC(=O)c1nn(-c2ccc(OCc3ccccc3)cc2F)cc(C)c1=O
InChIInChI=1S/C20H17FN2O3/c1-13-11-23(22-19(14(2)24)20(13)25)18-9-8-16(10-17(18)21)26-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyHCLPIFFRTZJJSX-UHFFFAOYSA-N
XLogP3.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one?
The IUPAC name of 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one (CID 58072236) is 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one.
What is the SMILES notation for 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one?
The canonical SMILES for 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one is CC(=O)c1nn(-c2ccc(OCc3ccccc3)cc2F)cc(C)c1=O.
What is the InChIKey of 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one?
The InChIKey is HCLPIFFRTZJJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-13-11-23(22-19(14(2)24)20(13)25)18-9-8-16(10-17(18)21)26-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one?
3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one has a molecular weight of 352.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one is sourced from PubChem (CID 58072236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).