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

C22H25ClFN3O3 — CID 90429689

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

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 90429689) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 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-(2-methylpropyl)-4-prop-2-enyl-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-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
• PubChem CID: 90429689
• Molecular Formula: C22H25ClFN3O3
• Molecular Weight: 433.91 g/mol
• Exact Mass: 433.16
• IUPAC Name: 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
• SMILES: C=CCN1C(=O)C(CC(C)C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
• InChI: InChI=1S/C22H25ClFN3O3/c1-4-7-25-16-11-14(19-20(23)26-8-5-6-9-27(26)22(19)29)15(24)12-17(16)30-18(21(25)28)10-13(2)3/h4,11-13,18H,1,5-10H2,2-3H3
• InChIKey: BTQNZHWNSDKXMK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.91
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(2-methylpropyl)-4-prop-2-enyl-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-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 90429689) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4-prop-2-enyl-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-(2-methylpropyl)-4-prop-2-enyl-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-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(CC(C)C)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-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one?

The InChIKey is BTQNZHWNSDKXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c1-4-7-25-16-11-14(19-20(23)26-8-5-6-9-27(26)22(19)29)15(24)12-17(16)30-18(21(25)28)10-13(2)3/h4,11-13,18H,1,5-10H2,2-3H3.

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-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one?

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 433.91 g/mol, XLogP of 4.23, 5 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-(2-methylpropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).