4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one

C20H19F3N5O4PS — CID 136634732

About 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one

4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one (PubChem CID 136634732) has the molecular formula C20H19F3N5O4PS and a molecular weight of 513.44 g/mol. Its IUPAC name is 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one
• PubChem CID: 136634732
• Molecular Formula: C20H19F3N5O4PS
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.08
• IUPAC Name: 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one
• SMILES: CC(CCn1nc(-c2cccs2)c(O)c(C2=NP(=O)(O)c3cc(N)ccc3N2)c1=O)C(F)(F)F
• InChI: InChI=1S/C20H19F3N5O4PS/c1-10(20(21,22)23)6-7-28-19(30)15(17(29)16(26-28)14-3-2-8-34-14)18-25-12-5-4-11(24)9-13(12)33(31,32)27-18/h2-5,8-10,29H,6-7,24H2,1H3,(H2,25,27,31,32)
• InChIKey: CPQSVNZCYNBDMB-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 142.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one?

The IUPAC name of 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one (CID 136634732) is 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one.

What is the SMILES notation for 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one?

The canonical SMILES for 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one is CC(CCn1nc(-c2cccs2)c(O)c(C2=NP(=O)(O)c3cc(N)ccc3N2)c1=O)C(F)(F)F.

What is the InChIKey of 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one?

The InChIKey is CPQSVNZCYNBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N5O4PS/c1-10(20(21,22)23)6-7-28-19(30)15(17(29)16(26-28)14-3-2-8-34-14)18-25-12-5-4-11(24)9-13(12)33(31,32)27-18/h2-5,8-10,29H,6-7,24H2,1H3,(H2,25,27,31,32).

What are the key properties of 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one?

4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one has a molecular weight of 513.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one is sourced from PubChem (CID 136634732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).