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

C20H16N8O2 — CID 58196645

IUPAC(3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5ccccc54)nc23)C(=O)N1
InChIInChI=1S/C20H16N8O2/c29-16-8-11(18(30)24-16)7-12-9-22-28-17(12)25-19(26-20(28)23-13-5-6-13)27-10-21-14-3-1-2-4-15(14)27/h1-4,7,9-10,13H,5-6,8H2,(H,23,25,26)(H,24,29,30)/b11-7+
InChIKeyZIGYBMUNTJZVHP-YRNVUSSQSA-N
MW400.40 g/mol
LogP1.47
Rot. Bonds4

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

(3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196645) has the molecular formula C20H16N8O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is (3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196645
Molecular FormulaC20H16N8O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name(3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5ccccc54)nc23)C(=O)N1
InChIInChI=1S/C20H16N8O2/c29-16-8-11(18(30)24-16)7-12-9-22-28-17(12)25-19(26-20(28)23-13-5-6-13)27-10-21-14-3-1-2-4-15(14)27/h1-4,7,9-10,13H,5-6,8H2,(H,23,25,26)(H,24,29,30)/b11-7+
InChIKeyZIGYBMUNTJZVHP-YRNVUSSQSA-N
XLogP1.47
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196645) is (3E)-3-[[2-(benzimidazol-1-yl)-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-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(benzimidazol-1-yl)-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(-n4cnc5ccccc54)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZIGYBMUNTJZVHP-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H16N8O2/c29-16-8-11(18(30)24-16)7-12-9-22-28-17(12)25-19(26-20(28)23-13-5-6-13)27-10-21-14-3-1-2-4-15(14)27/h1-4,7,9-10,13H,5-6,8H2,(H,23,25,26)(H,24,29,30)/b11-7+.
What are the key properties of (3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 400.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).