methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate

C25H23Cl2FN2O6 — CID 90435173

About methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate

methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate (PubChem CID 90435173) has the molecular formula C25H23Cl2FN2O6 and a molecular weight of 537.37 g/mol. Its IUPAC name is methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate
• PubChem CID: 90435173
• Molecular Formula: C25H23Cl2FN2O6
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.09
• IUPAC Name: methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate
• SMILES: COC(=O)/C=C(\COc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OC
• InChI: InChI=1S/C25H23Cl2FN2O6/c1-33-15(11-22(31)34-2)14-35-19-7-3-4-8-20(19)36-21-12-16(18(28)13-17(21)26)23-24(27)29-9-5-6-10-30(29)25(23)32/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3/b15-11+
• InChIKey: FKTLUFMWILQXPR-RVDMUPIBSA-N
• XLogP: 5.43
• TPSA: 80.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?

The IUPAC name of methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate (CID 90435173) is methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate.

What is the SMILES notation for methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?

The canonical SMILES for methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate is COC(=O)/C=C(\COc1ccccc1Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OC.

What is the InChIKey of methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?

The InChIKey is FKTLUFMWILQXPR-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O6/c1-33-15(11-22(31)34-2)14-35-19-7-3-4-8-20(19)36-21-12-16(18(28)13-17(21)26)23-24(27)29-9-5-6-10-30(29)25(23)32/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3/b15-11+.

What are the key properties of methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate?

methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate has a molecular weight of 537.37 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[2-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]phenoxy]-3-methoxybut-2-enoate is sourced from PubChem (CID 90435173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).