3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)

C19H26F9N9O6 — CID 140852025

About 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)

3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate) (PubChem CID 140852025) has the molecular formula C19H26F9N9O6 and a molecular weight of 647.46 g/mol. Its IUPAC name is 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)
• PubChem CID: 140852025
• Molecular Formula: C19H26F9N9O6
• Molecular Weight: 647.46 g/mol
• Exact Mass: 647.19
• IUPAC Name: 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)
• SMILES: Cn1ncc(/N=N/c2n(CCC[NH3+])cc[n+]2CCC[NH3+])c1N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C13H23N9.3C2HF3O2/c1-20-12(16)11(10-17-20)18-19-13-21(6-2-4-14)8-9-22(13)7-3-5-15;3*3-2(4,5)1(6)7/h8-10,16H,2-7,14-15H2,1H3;3*(H,6,7)
• InChIKey: QFVHRSFOCGCSQB-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 253.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.46
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)?

The IUPAC name of 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate) (CID 140852025) is 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate).

What is the SMILES notation for 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)?

The canonical SMILES for 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate) is Cn1ncc(/N=N/c2n(CCC[NH3+])cc[n+]2CCC[NH3+])c1N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)?

The InChIKey is QFVHRSFOCGCSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N9.3C2HF3O2/c1-20-12(16)11(10-17-20)18-19-13-21(6-2-4-14)8-9-22(13)7-3-5-15;3*3-2(4,5)1(6)7/h8-10,16H,2-7,14-15H2,1H3;3*(H,6,7).

What are the key properties of 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)?

3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate) has a molecular weight of 647.46 g/mol, XLogP of -3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140852025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).