7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C17H10F4N6O3 — CID 25138842

About 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 25138842) has the molecular formula C17H10F4N6O3 and a molecular weight of 422.30 g/mol. Its IUPAC name is 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
• PubChem CID: 25138842
• Molecular Formula: C17H10F4N6O3
• Molecular Weight: 422.30 g/mol
• Exact Mass: 422.08
• IUPAC Name: 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
• SMILES: C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C(F)(F)F)nn4C)c3=O)cc21
• InChI: InChI=1S/C17H10F4N6O3/c1-3-4-26-10-6-9(8(18)5-11(10)30-7-12(26)28)27-16(29)13-14(17(19,20)21)23-25(2)15(13)22-24-27/h1,5-6H,4,7H2,2H3
• InChIKey: KQBKOUPWTBWMLP-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.30
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The IUPAC name of 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 25138842) is 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The canonical SMILES for 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C(F)(F)F)nn4C)c3=O)cc21.

What is the InChIKey of 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?

The InChIKey is KQBKOUPWTBWMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N6O3/c1-3-4-26-10-6-9(8(18)5-11(10)30-7-12(26)28)27-16(29)13-14(17(19,20)21)23-25(2)15(13)22-24-27/h1,5-6H,4,7H2,2H3.

What are the key properties of 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?

7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 422.30 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[5,4-d]triazin-3-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 25138842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).