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

C20H15F3N6O4 — CID 58314744

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(OC(F)(F)F)cc4)nc23)C(=O)N1
InChIInChI=1S/C20H15F3N6O4/c21-20(22,23)33-14-5-3-13(4-6-14)32-19-27-16-11(7-10-8-15(30)26-17(10)31)9-24-29(16)18(28-19)25-12-1-2-12/h3-7,9,12H,1-2,8H2,(H,25,27,28)(H,26,30,31)/b10-7+
InChIKeyAZZWXQJWDJKXQL-JXMROGBWSA-N
MW460.37 g/mol
LogP2.82
Rot. Bonds6

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

(3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314744) has the molecular formula C20H15F3N6O4 and a molecular weight of 460.37 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314744
Molecular FormulaC20H15F3N6O4
Molecular Weight460.37 g/mol
Exact Mass460.11
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(OC(F)(F)F)cc4)nc23)C(=O)N1
InChIInChI=1S/C20H15F3N6O4/c21-20(22,23)33-14-5-3-13(4-6-14)32-19-27-16-11(7-10-8-15(30)26-17(10)31)9-24-29(16)18(28-19)25-12-1-2-12/h3-7,9,12H,1-2,8H2,(H,25,27,28)(H,26,30,31)/b10-7+
InChIKeyAZZWXQJWDJKXQL-JXMROGBWSA-N
XLogP2.82
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.82
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'}

Analyze (3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314744) is (3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]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-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(OC(F)(F)F)cc4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is AZZWXQJWDJKXQL-JXMROGBWSA-N. The full InChI is InChI=1S/C20H15F3N6O4/c21-20(22,23)33-14-5-3-13(4-6-14)32-19-27-16-11(7-10-8-15(30)26-17(10)31)9-24-29(16)18(28-19)25-12-1-2-12/h3-7,9,12H,1-2,8H2,(H,25,27,28)(H,26,30,31)/b10-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 460.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[4-(trifluoromethoxy)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).