1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one

C28H23FN4O2 — CID 58096083

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one (PubChem CID 58096083) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one
• PubChem CID: 58096083
• Molecular Formula: C28H23FN4O2
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.18
• IUPAC Name: 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one
• SMILES: Cc1ccc(-c2cc(C(=O)CCc3cccnn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
• InChI: InChI=1S/C28H23FN4O2/c1-18-7-9-23(24(29)13-18)19-14-20(26-17-28(35-33-26)25-6-2-3-11-30-25)16-21(15-19)27(34)10-8-22-5-4-12-31-32-22/h2-7,9,11-16,28H,8,10,17H2,1H3
• InChIKey: AZFUMPSLOOULLD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 77.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one?

The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one (CID 58096083) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one.

What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one?

The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one is Cc1ccc(-c2cc(C(=O)CCc3cccnn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.

What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one?

The InChIKey is AZFUMPSLOOULLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-18-7-9-23(24(29)13-18)19-14-20(26-17-28(35-33-26)25-6-2-3-11-30-25)16-21(15-19)27(34)10-8-22-5-4-12-31-32-22/h2-7,9,11-16,28H,8,10,17H2,1H3.

What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one?

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one has a molecular weight of 466.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyridazin-3-ylpropan-1-one is sourced from PubChem (CID 58096083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).