6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

C24H19ClFN3O3 — CID 90429650

About 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 90429650) has the molecular formula C24H19ClFN3O3 and a molecular weight of 451.89 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
• PubChem CID: 90429650
• Molecular Formula: C24H19ClFN3O3
• Molecular Weight: 451.89 g/mol
• Exact Mass: 451.11
• IUPAC Name: 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
• SMILES: C#CCN1C(=O)C(c2ccccc2)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
• InChI: InChI=1S/C24H19ClFN3O3/c1-2-10-27-18-13-16(20-22(25)28-11-6-7-12-29(28)23(20)30)17(26)14-19(18)32-21(24(27)31)15-8-4-3-5-9-15/h1,3-5,8-9,13-14,21H,6-7,10-12H2
• InChIKey: VZNLMJJERIMITM-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.89
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 90429650) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(c2ccccc2)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.

What is the InChIKey of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The InChIKey is VZNLMJJERIMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3/c1-2-10-27-18-13-16(20-22(25)28-11-6-7-12-29(28)23(20)30)17(26)14-19(18)32-21(24(27)31)15-8-4-3-5-9-15/h1,3-5,8-9,13-14,21H,6-7,10-12H2.

What are the key properties of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 451.89 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).