2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C30H25Cl2F3N6O7 — CID 160638643

About 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 160638643) has the molecular formula C30H25Cl2F3N6O7 and a molecular weight of 709.47 g/mol. Its IUPAC name is 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• PubChem CID: 160638643
• Molecular Formula: C30H25Cl2F3N6O7
• Molecular Weight: 709.47 g/mol
• Exact Mass: 708.11
• IUPAC Name: 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
• SMILES: C#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1[N+](=O)[O-].O=c1c(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)n2n1CCCC2
• InChI: InChI=1S/C17H15ClFN3O4.C13H10ClF2N3O3/c1-3-10(2)26-14-8-11(12(19)9-13(14)22(24)25)15-16(18)20-6-4-5-7-21(20)17(15)23;14-12-11(13(20)18-4-2-1-3-17(12)18)7-5-9(16)10(19(21)22)6-8(7)15/h1,8-10H,4-7H2,2H3;5-6H,1-4H2
• InChIKey: RIWJQEYBYMWTRS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 149.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.47
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The IUPAC name of 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 160638643) is 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

What is the SMILES notation for 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The canonical SMILES for 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is C#CC(C)Oc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1[N+](=O)[O-].O=c1c(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)n2n1CCCC2.

What is the InChIKey of 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

The InChIKey is RIWJQEYBYMWTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O4.C13H10ClF2N3O3/c1-3-10(2)26-14-8-11(12(19)9-13(14)22(24)25)15-16(18)20-6-4-5-7-21(20)17(15)23;14-12-11(13(20)18-4-2-1-3-17(12)18)7-5-9(16)10(19(21)22)6-8(7)15/h1,8-10H,4-7H2,2H3;5-6H,1-4H2.

What are the key properties of 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?

2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 709.47 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 160638643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).