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

C17H19N7O3 — CID 58314686

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

(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314686) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314686
• Molecular Formula: C17H19N7O3
• Molecular Weight: 369.39 g/mol
• Exact Mass: 369.15
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CC[C@@H](O)C4)nc23)C(=O)N1
• InChI: InChI=1S/C17H19N7O3/c25-12-3-4-23(8-12)16-21-14-10(5-9-6-13(26)20-15(9)27)7-18-24(14)17(22-16)19-11-1-2-11/h5,7,11-12,25H,1-4,6,8H2,(H,19,21,22)(H,20,26,27)/b9-5+/t12-/m1/s1
• InChIKey: ZZKLBYWJXHUYAH-BIPYJSMBSA-N
• XLogP: -0.30
• TPSA: 124.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.39
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
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-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314686) is (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]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-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CC[C@@H](O)C4)nc23)C(=O)N1.

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

The InChIKey is ZZKLBYWJXHUYAH-BIPYJSMBSA-N. The full InChI is InChI=1S/C17H19N7O3/c25-12-3-4-23(8-12)16-21-14-10(5-9-6-13(26)20-15(9)27)7-18-24(14)17(22-16)19-11-1-2-11/h5,7,11-12,25H,1-4,6,8H2,(H,19,21,22)(H,20,26,27)/b9-5+/t12-/m1/s1.

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

(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 369.39 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).