1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C26H16Cl3F5N2O3 — CID 90434427

About 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 90434427) has the molecular formula C26H16Cl3F5N2O3 and a molecular weight of 605.77 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

• Compound Name: 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• PubChem CID: 90434427
• Molecular Formula: C26H16Cl3F5N2O3
• Molecular Weight: 605.77 g/mol
• Exact Mass: 604.01
• IUPAC Name: 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• SMILES: O=c1c(-c2cc(Oc3ccccc3Oc3c(F)cc(C(F)(F)F)cc3Cl)c(Cl)cc2F)c(Cl)n2n1CCCC2
• InChI: InChI=1S/C26H16Cl3F5N2O3/c27-15-12-17(30)14(22-24(29)35-7-3-4-8-36(35)25(22)37)11-21(15)38-19-5-1-2-6-20(19)39-23-16(28)9-13(10-18(23)31)26(32,33)34/h1-2,5-6,9-12H,3-4,7-8H2
• InChIKey: YEJLMAAIUYDEOJ-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 45.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The IUPAC name of 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 90434427) is 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

What is the SMILES notation for 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The canonical SMILES for 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is O=c1c(-c2cc(Oc3ccccc3Oc3c(F)cc(C(F)(F)F)cc3Cl)c(Cl)cc2F)c(Cl)n2n1CCCC2.

What is the InChIKey of 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The InChIKey is YEJLMAAIUYDEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3F5N2O3/c27-15-12-17(30)14(22-24(29)35-7-3-4-8-36(35)25(22)37)11-21(15)38-19-5-1-2-6-20(19)39-23-16(28)9-13(10-18(23)31)26(32,33)34/h1-2,5-6,9-12H,3-4,7-8H2.

What are the key properties of 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 605.77 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-[4-chloro-5-[2-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 90434427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).