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

C19H15ClFN7O2 — CID 58196484

IUPAC(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1
InChIInChI=1S/C19H15ClFN7O2/c20-11-1-4-13(21)14(7-11)24-18-26-16-10(5-9-6-15(29)25-17(9)30)8-22-28(16)19(27-18)23-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,25,29,30)(H2,23,24,26,27)/b9-5+
InChIKeyUEPDDOASDYCOAT-WEVVVXLNSA-N
MW427.83 g/mol
LogP2.66
Rot. Bonds5

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

(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196484) has the molecular formula C19H15ClFN7O2 and a molecular weight of 427.83 g/mol. Its IUPAC name is (3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196484
Molecular FormulaC19H15ClFN7O2
Molecular Weight427.83 g/mol
Exact Mass427.10
IUPAC Name(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1
InChIInChI=1S/C19H15ClFN7O2/c20-11-1-4-13(21)14(7-11)24-18-26-16-10(5-9-6-15(29)25-17(9)30)8-22-28(16)19(27-18)23-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,25,29,30)(H2,23,24,26,27)/b9-5+
InChIKeyUEPDDOASDYCOAT-WEVVVXLNSA-N
XLogP2.66
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.83
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196484) is (3E)-3-[[2-(5-chloro-2-fluoroanilino)-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-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(5-chloro-2-fluoroanilino)-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(Nc4cc(Cl)ccc4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is UEPDDOASDYCOAT-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H15ClFN7O2/c20-11-1-4-13(21)14(7-11)24-18-26-16-10(5-9-6-15(29)25-17(9)30)8-22-28(16)19(27-18)23-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,25,29,30)(H2,23,24,26,27)/b9-5+.
What are the key properties of (3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 427.83 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).