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

C21H20ClN7O3 — CID 58313780

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

(3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313780) has the molecular formula C21H20ClN7O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is (3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58313780
• Molecular Formula: C21H20ClN7O3
• Molecular Weight: 453.89 g/mol
• Exact Mass: 453.13
• IUPAC Name: (3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-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(NCCOc4ccc(Cl)cc4)nc23)C(=O)N1
• InChI: InChI=1S/C21H20ClN7O3/c22-14-1-5-16(6-2-14)32-8-7-23-20-27-18-13(9-12-10-17(30)26-19(12)31)11-24-29(18)21(28-20)25-15-3-4-15/h1-2,5-6,9,11,15H,3-4,7-8,10H2,(H,26,30,31)(H2,23,25,27,28)/b12-9+
• InChIKey: AWYNLVJZGVXAQE-FMIVXFBMSA-N
• XLogP: 2.27
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.89
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313780) is (3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-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-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-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(NCCOc4ccc(Cl)cc4)nc23)C(=O)N1.

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

The InChIKey is AWYNLVJZGVXAQE-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H20ClN7O3/c22-14-1-5-16(6-2-14)32-8-7-23-20-27-18-13(9-12-10-17(30)26-19(12)31)11-24-29(18)21(28-20)25-15-3-4-15/h1-2,5-6,9,11,15H,3-4,7-8,10H2,(H,26,30,31)(H2,23,25,27,28)/b12-9+.

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

(3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 453.89 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2-[2-(4-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).