2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine

C28H29Cl4F2N7O4S — CID 158557208

About 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine

2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine (PubChem CID 158557208) has the molecular formula C28H29Cl4F2N7O4S and a molecular weight of 739.46 g/mol. Its IUPAC name is 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine.

Molecular Properties

• Compound Name: 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine
• PubChem CID: 158557208
• Molecular Formula: C28H29Cl4F2N7O4S
• Molecular Weight: 739.46 g/mol
• Exact Mass: 737.07
• IUPAC Name: 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine
• SMILES: CN(C)S(=O)(=O)Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl
• InChI: InChI=1S/C15H17Cl2FN4O3S.C13H12Cl2FN3O/c1-20(2)26(24,25)19-12-7-9(11(18)8-10(12)16)13-14(17)21-5-3-4-6-22(21)15(13)23;14-8-6-9(16)7(5-10(8)17)11-12(15)18-3-1-2-4-19(18)13(11)20/h7-8,19H,3-6H2,1-2H3;5-6H,1-4,17H2
• InChIKey: HQLBNODHQLXMEP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 129.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.46
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine?

The IUPAC name of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine (CID 158557208) is 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine.

What is the SMILES notation for 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine?

The canonical SMILES for 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine is CN(C)S(=O)(=O)Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.Nc1cc(-c2c(Cl)n3n(c2=O)CCCC3)c(F)cc1Cl.

What is the InChIKey of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine?

The InChIKey is HQLBNODHQLXMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2FN4O3S.C13H12Cl2FN3O/c1-20(2)26(24,25)19-12-7-9(11(18)8-10(12)16)13-14(17)21-5-3-4-6-22(21)15(13)23;14-8-6-9(16)7(5-10(8)17)11-12(15)18-3-1-2-4-19(18)13(11)20/h7-8,19H,3-6H2,1-2H3;5-6H,1-4,17H2.

What are the key properties of 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine?

2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine has a molecular weight of 739.46 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-4-chloro-2-fluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-5-(dimethylsulfamoylamino)-2-fluorophenyl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine is sourced from PubChem (CID 158557208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).