1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one

C25H16F6N6O2 — CID 58577338

About 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one

1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one (PubChem CID 58577338) has the molecular formula C25H16F6N6O2 and a molecular weight of 546.43 g/mol. Its IUPAC name is 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
• PubChem CID: 58577338
• Molecular Formula: C25H16F6N6O2
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.12
• IUPAC Name: 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one
• SMILES: Cc1cc(-c2nn(-c3ccc(-n4nccc4OC(F)F)cc3F)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H16F6N6O2/c1-14-11-20(36(33-14)16-4-2-3-15(12-16)25(29,30)31)23-21(38)8-10-35(34-23)19-6-5-17(13-18(19)26)37-22(7-9-32-37)39-24(27)28/h2-13,24H,1H3
• InChIKey: URAWPWGFTIJXDD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 79.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?

The IUPAC name of 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one (CID 58577338) is 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one.

What is the SMILES notation for 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?

The canonical SMILES for 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one is Cc1cc(-c2nn(-c3ccc(-n4nccc4OC(F)F)cc3F)ccc2=O)n(-c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?

The InChIKey is URAWPWGFTIJXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N6O2/c1-14-11-20(36(33-14)16-4-2-3-15(12-16)25(29,30)31)23-21(38)8-10-35(34-23)19-6-5-17(13-18(19)26)37-22(7-9-32-37)39-24(27)28/h2-13,24H,1H3.

What are the key properties of 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one?

1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one has a molecular weight of 546.43 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(difluoromethoxy)pyrazol-1-yl]-2-fluorophenyl]-3-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridazin-4-one is sourced from PubChem (CID 58577338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).