1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C35H36Cl4F2N4O4 — CID 144704521

About 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 144704521) has the molecular formula C35H36Cl4F2N4O4 and a molecular weight of 756.50 g/mol. Its IUPAC name is 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

• Compound Name: 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• PubChem CID: 144704521
• Molecular Formula: C35H36Cl4F2N4O4
• Molecular Weight: 756.50 g/mol
• Exact Mass: 754.15
• IUPAC Name: 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• SMILES: CC(CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)CC1CC1CC1CCn2c(Cl)c(-c3cc(O)c(Cl)cc3F)c(=O)n2C1
• InChI: InChI=1S/C35H36Cl4F2N4O4/c1-18(5-9-49-29-14-23(27(41)16-25(29)37)31-32(38)42-6-2-3-7-44(42)34(31)47)10-20-12-21(20)11-19-4-8-43-33(39)30(35(48)45(43)17-19)22-13-28(46)24(36)15-26(22)40/h13-16,18-21,46H,2-12,17H2,1H3
• InChIKey: BEEITKSCTYGOLP-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.50
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The IUPAC name of 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 144704521) is 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

What is the SMILES notation for 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The canonical SMILES for 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is CC(CCOc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)CC1CC1CC1CCn2c(Cl)c(-c3cc(O)c(Cl)cc3F)c(=O)n2C1.

What is the InChIKey of 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The InChIKey is BEEITKSCTYGOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl4F2N4O4/c1-18(5-9-49-29-14-23(27(41)16-25(29)37)31-32(38)42-6-2-3-7-44(42)34(31)47)10-20-12-21(20)11-19-4-8-43-33(39)30(35(48)45(43)17-19)22-13-28(46)24(36)15-26(22)40/h13-16,18-21,46H,2-12,17H2,1H3.

What are the key properties of 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 756.50 g/mol, XLogP of 8.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-6-[[2-[4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-2-methylbutyl]cyclopropyl]methyl]-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 144704521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).