(3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C16H16F3N7O2 — CID 58314135

About (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314135) has the molecular formula C16H16F3N7O2 and a molecular weight of 395.35 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314135
• Molecular Formula: C16H16F3N7O2
• Molecular Weight: 395.35 g/mol
• Exact Mass: 395.13
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCCC(F)(F)F)nc23)C(=O)N1
• InChI: InChI=1S/C16H16F3N7O2/c17-16(18,19)3-4-20-14-24-12-9(5-8-6-11(27)23-13(8)28)7-21-26(12)15(25-14)22-10-1-2-10/h5,7,10H,1-4,6H2,(H,23,27,28)(H2,20,22,24,25)/b8-5+
• InChIKey: OLWJJQPQLJETAO-VMPITWQZSA-N
• XLogP: 1.49
• TPSA: 113.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.35
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314135) is (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCCC(F)(F)F)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is OLWJJQPQLJETAO-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16F3N7O2/c17-16(18,19)3-4-20-14-24-12-9(5-8-6-11(27)23-13(8)28)7-21-26(12)15(25-14)22-10-1-2-10/h5,7,10H,1-4,6H2,(H,23,27,28)(H2,20,22,24,25)/b8-5+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 395.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).