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

C19H14Cl2N6O3 — CID 58315170

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4cc(Cl)ccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C19H14Cl2N6O3/c20-11-1-4-13(21)14(7-11)30-19-25-16-10(5-9-6-15(28)24-17(9)29)8-22-27(16)18(26-19)23-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,23,25,26)(H,24,28,29)/b9-5+
InChIKeyZSGQMMNNYMWFNB-WEVVVXLNSA-N
MW445.27 g/mol
LogP3.23
Rot. Bonds5

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

(3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315170) has the molecular formula C19H14Cl2N6O3 and a molecular weight of 445.27 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315170
Molecular FormulaC19H14Cl2N6O3
Molecular Weight445.27 g/mol
Exact Mass444.05
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4cc(Cl)ccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C19H14Cl2N6O3/c20-11-1-4-13(21)14(7-11)30-19-25-16-10(5-9-6-15(28)24-17(9)29)8-22-27(16)18(26-19)23-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,23,25,26)(H,24,28,29)/b9-5+
InChIKeyZSGQMMNNYMWFNB-WEVVVXLNSA-N
XLogP3.23
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
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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Related Compounds

(3E)-3-[[4-(cyclopropylamino)-2-(3-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313891
(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314043
(3E)-3-[[2-[2-chloro-5-(trifluoromethyl)phenoxy]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314144
(3E)-3-[[2-(5-chloro-2-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314190
(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314391
(3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314565
(3E)-3-[[2-(4-chloro-3-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314662
(3E)-3-[[2-(4-chloro-2-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314683
(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
(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314880
(3E)-3-[[4-(cyclopropylamino)-2-(2,4-difluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315001
(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315038

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315170) is (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)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-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4cc(Cl)ccc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZSGQMMNNYMWFNB-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H14Cl2N6O3/c20-11-1-4-13(21)14(7-11)30-19-25-16-10(5-9-6-15(28)24-17(9)29)8-22-27(16)18(26-19)23-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,23,25,26)(H,24,28,29)/b9-5+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 445.27 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(2,5-dichlorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).