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

C22H25Cl2FN2O5 — CID 90434408

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

propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate (PubChem CID 90434408) has the molecular formula C22H25Cl2FN2O5 and a molecular weight of 487.36 g/mol. Its IUPAC name is propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate.

Molecular Properties

• Compound Name: propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
• PubChem CID: 90434408
• Molecular Formula: C22H25Cl2FN2O5
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.11
• IUPAC Name: propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
• SMILES: CCCOC(=O)/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCC
• InChI: InChI=1S/C22H25Cl2FN2O5/c1-3-9-31-19(28)10-14(30-4-2)13-32-18-11-15(17(25)12-16(18)23)20-21(24)26-7-5-6-8-27(26)22(20)29/h10-12H,3-9,13H2,1-2H3/b14-10+
• InChIKey: WCMUZXFGJRCQKR-GXDHUFHOSA-N
• XLogP: 4.81
• TPSA: 71.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?

The IUPAC name of propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate (CID 90434408) is propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate.

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

The canonical SMILES for propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate is CCCOC(=O)/C=C(\COc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl)OCC.

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

The InChIKey is WCMUZXFGJRCQKR-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O5/c1-3-9-31-19(28)10-14(30-4-2)13-32-18-11-15(17(25)12-16(18)23)20-21(24)26-7-5-6-8-27(26)22(20)29/h10-12H,3-9,13H2,1-2H3/b14-10+.

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

propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate has a molecular weight of 487.36 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate is sourced from PubChem (CID 90434408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).