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

C20H15ClF3N7O2 — CID 58315092

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

(3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315092) has the molecular formula C20H15ClF3N7O2 and a molecular weight of 477.83 g/mol. Its IUPAC name is (3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315092
• Molecular Formula: C20H15ClF3N7O2
• Molecular Weight: 477.83 g/mol
• Exact Mass: 477.09
• IUPAC Name: (3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4ccc(Cl)c(C(F)(F)F)c4)nc23)C(=O)N1
• InChI: InChI=1S/C20H15ClF3N7O2/c21-14-4-3-12(7-13(14)20(22,23)24)26-18-29-16-10(5-9-6-15(32)28-17(9)33)8-25-31(16)19(30-18)27-11-1-2-11/h3-5,7-8,11H,1-2,6H2,(H,28,32,33)(H2,26,27,29,30)/b9-5+
• InChIKey: WMJBFDOLJNLGBR-WEVVVXLNSA-N
• XLogP: 3.54
• TPSA: 113.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.83
LogP ≤ 5	3.54
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-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315092) is (3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4ccc(Cl)c(C(F)(F)F)c4)nc23)C(=O)N1.

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

The InChIKey is WMJBFDOLJNLGBR-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H15ClF3N7O2/c21-14-4-3-12(7-13(14)20(22,23)24)26-18-29-16-10(5-9-6-15(32)28-17(9)33)8-25-31(16)19(30-18)27-11-1-2-11/h3-5,7-8,11H,1-2,6H2,(H,28,32,33)(H2,26,27,29,30)/b9-5+.

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

(3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 477.83 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2-[4-chloro-3-(trifluoromethyl)anilino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).