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

C20H19N7O3 — CID 58314470

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

(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314470) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314470
• Molecular Formula: C20H19N7O3
• Molecular Weight: 405.42 g/mol
• Exact Mass: 405.15
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccc(O)cc4)nc23)C(=O)N1
• InChI: InChI=1S/C20H19N7O3/c28-15-5-1-11(2-6-15)9-21-19-25-17-13(7-12-8-16(29)24-18(12)30)10-22-27(17)20(26-19)23-14-3-4-14/h1-2,5-7,10,14,28H,3-4,8-9H2,(H,24,29,30)(H2,21,23,25,26)/b12-7+
• InChIKey: ZPYGTFQQWURDBV-KPKJPENVSA-N
• XLogP: 1.45
• TPSA: 133.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.42
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314470) is (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]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-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCc4ccc(O)cc4)nc23)C(=O)N1.

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

The InChIKey is ZPYGTFQQWURDBV-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19N7O3/c28-15-5-1-11(2-6-15)9-21-19-25-17-13(7-12-8-16(29)24-18(12)30)10-22-27(17)20(26-19)23-14-3-4-14/h1-2,5-7,10,14,28H,3-4,8-9H2,(H,24,29,30)(H2,21,23,25,26)/b12-7+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 405.42 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).