1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

C25H19F6N5O3 — CID 88556016

About 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (PubChem CID 88556016) has the molecular formula C25H19F6N5O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
• PubChem CID: 88556016
• Molecular Formula: C25H19F6N5O3
• Molecular Weight: 551.45 g/mol
• Exact Mass: 551.14
• IUPAC Name: 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
• SMILES: COc1cn(-c2ccc(N3CC(F)(F)C(F)(F)C3)cc2OC(F)F)nc(-c2ccnn2-c2ccccc2)c1=O
• InChI: InChI=1S/C25H19F6N5O3/c1-38-20-12-35(33-21(22(20)37)18-9-10-32-36(18)15-5-3-2-4-6-15)17-8-7-16(11-19(17)39-23(26)27)34-13-24(28,29)25(30,31)14-34/h2-12,23H,13-14H2,1H3
• InChIKey: VHEGCLIFKLKFSW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?

The IUPAC name of 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one (CID 88556016) is 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one.

What is the SMILES notation for 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?

The canonical SMILES for 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is COc1cn(-c2ccc(N3CC(F)(F)C(F)(F)C3)cc2OC(F)F)nc(-c2ccnn2-c2ccccc2)c1=O.

What is the InChIKey of 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?

The InChIKey is VHEGCLIFKLKFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O3/c1-38-20-12-35(33-21(22(20)37)18-9-10-32-36(18)15-5-3-2-4-6-15)17-8-7-16(11-19(17)39-23(26)27)34-13-24(28,29)25(30,31)14-34/h2-12,23H,13-14H2,1H3.

What are the key properties of 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one?

1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one has a molecular weight of 551.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one is sourced from PubChem (CID 88556016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).