1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one

C22H21F6N5O2 — CID 159705363

About 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one

1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one (PubChem CID 159705363) has the molecular formula C22H21F6N5O2 and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one
• PubChem CID: 159705363
• Molecular Formula: C22H21F6N5O2
• Molecular Weight: 501.43 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one
• SMILES: CCOc1ncc(CC(=O)CCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc1C(F)(F)F
• InChI: InChI=1S/C22H21F6N5O2/c1-4-35-20-17(21(23,24)25)9-13(10-29-20)8-15(34)6-5-14-7-12(2)18(31-30-14)16-11-33(3)32-19(16)22(26,27)28/h7,9-11H,4-6,8H2,1-3H3
• InChIKey: MYDJDGVISXIYHK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?

The IUPAC name of 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one (CID 159705363) is 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one.

What is the SMILES notation for 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?

The canonical SMILES for 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one is CCOc1ncc(CC(=O)CCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc1C(F)(F)F.

What is the InChIKey of 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?

The InChIKey is MYDJDGVISXIYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N5O2/c1-4-35-20-17(21(23,24)25)9-13(10-29-20)8-15(34)6-5-14-7-12(2)18(31-30-14)16-11-33(3)32-19(16)22(26,27)28/h7,9-11H,4-6,8H2,1-3H3.

What are the key properties of 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?

1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one has a molecular weight of 501.43 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-ethoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one is sourced from PubChem (CID 159705363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).