N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine

C₁₃H₁₃F₃N₄ — CID 106231560

About N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine

N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine (PubChem CID 106231560) has the molecular formula C₁₃H₁₃F₃N₄ and a molecular weight of 282.27 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine.

Molecular Properties

• Compound Name: N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
• PubChem CID: 106231560
• Molecular Formula: C₁₃H₁₃F₃N₄
• Molecular Weight: 282.27 g/mol
• Exact Mass: 282.11
• IUPAC Name: N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine
• SMILES: C#CC(CCC)Nc1nccn2nc(C(F)(F)F)cc12
• InChI: InChI=1S/C13H13F3N4/c1-3-5-9(4-2)18-12-10-8-11(13(14,15)16)19-20(10)7-6-17-12/h2,6-9H,3,5H2,1H3,(H,17,18)
• InChIKey: IWXYHSYQJXCCAN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 42.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.27
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?

The IUPAC name of N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine (CID 106231560) is N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine.

What is the SMILES notation for N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?

The canonical SMILES for N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine is C#CC(CCC)Nc1nccn2nc(C(F)(F)F)cc12.

What is the InChIKey of N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?

The InChIKey is IWXYHSYQJXCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c1-3-5-9(4-2)18-12-10-8-11(13(14,15)16)19-20(10)7-6-17-12/h2,6-9H,3,5H2,1H3,(H,17,18).

What are the key properties of N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine?

N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine has a molecular weight of 282.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-hex-1-yn-3-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-amine is sourced from PubChem (CID 106231560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106231560 — identifiers, structure, computed properties (public domain)

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