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

C35H36Cl4N4O4 — CID 144704559

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

3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one (PubChem CID 144704559) has the molecular formula C35H36Cl4N4O4 and a molecular weight of 718.51 g/mol. Its IUPAC name is 3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one.

Molecular Properties

• Compound Name: 3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one
• PubChem CID: 144704559
• Molecular Formula: C35H36Cl4N4O4
• Molecular Weight: 718.51 g/mol
• Exact Mass: 716.15
• IUPAC Name: 3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one
• SMILES: O=c1c(-c2ccc(Cl)c(OC3CCC([C@H]4CC4CC4CCn5c(=O)c(-c6ccc(Cl)c(O)c6)c(Cl)n5C4)C3)c2)c(Cl)n2n1CCCC2
• InChI: InChI=1S/C35H36Cl4N4O4/c36-26-7-4-21(16-28(26)44)30-33(39)43-18-19(9-12-42(43)35(30)46)13-23-15-25(23)20-3-6-24(14-20)47-29-17-22(5-8-27(29)37)31-32(38)40-10-1-2-11-41(40)34(31)45/h4-5,7-8,16-17,19-20,23-25,44H,1-3,6,9-15,18H2/t19?,20?,23?,24?,25-/m1/s1
• InChIKey: UADHWTROXYDLFZ-BKAZTDBQSA-N
• XLogP: 8.35
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.51
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one (CID 144704559) is 3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one.

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

The canonical SMILES for 3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one is O=c1c(-c2ccc(Cl)c(OC3CCC([C@H]4CC4CC4CCn5c(=O)c(-c6ccc(Cl)c(O)c6)c(Cl)n5C4)C3)c2)c(Cl)n2n1CCCC2.

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

The InChIKey is UADHWTROXYDLFZ-BKAZTDBQSA-N. The full InChI is InChI=1S/C35H36Cl4N4O4/c36-26-7-4-21(16-28(26)44)30-33(39)43-18-19(9-12-42(43)35(30)46)13-23-15-25(23)20-3-6-24(14-20)47-29-17-22(5-8-27(29)37)31-32(38)40-10-1-2-11-41(40)34(31)45/h4-5,7-8,16-17,19-20,23-25,44H,1-3,6,9-15,18H2/t19?,20?,23?,24?,25-/m1/s1.

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

3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one has a molecular weight of 718.51 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-[[(2S)-2-[3-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)phenoxy]cyclopentyl]cyclopropyl]methyl]-2-(4-chloro-3-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-1-one is sourced from PubChem (CID 144704559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).