(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H14ClFN6O3 — CID 58315038

IUPAC(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4c(F)cccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C19H14ClFN6O3/c20-12-2-1-3-13(21)15(12)30-19-25-16-10(6-9-7-14(28)24-17(9)29)8-22-27(16)18(26-19)23-11-4-5-11/h1-3,6,8,11H,4-5,7H2,(H,23,25,26)(H,24,28,29)/b9-6+
InChIKeyZQOAODYJCLTAPW-RMKNXTFCSA-N
MW428.81 g/mol
LogP2.71
Rot. Bonds5

About (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315038) has the molecular formula C19H14ClFN6O3 and a molecular weight of 428.81 g/mol. Its IUPAC name is (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315038
Molecular FormulaC19H14ClFN6O3
Molecular Weight428.81 g/mol
Exact Mass428.08
IUPAC Name(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4c(F)cccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C19H14ClFN6O3/c20-12-2-1-3-13(21)15(12)30-19-25-16-10(6-9-7-14(28)24-17(9)29)8-22-27(16)18(26-19)23-11-4-5-11/h1-3,6,8,11H,4-5,7H2,(H,23,25,26)(H,24,28,29)/b9-6+
InChIKeyZQOAODYJCLTAPW-RMKNXTFCSA-N
XLogP2.71
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-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-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-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(Oc4c(F)cccc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZQOAODYJCLTAPW-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H14ClFN6O3/c20-12-2-1-3-13(21)15(12)30-19-25-16-10(6-9-7-14(28)24-17(9)29)8-22-27(16)18(26-19)23-11-4-5-11/h1-3,6,8,11H,4-5,7H2,(H,23,25,26)(H,24,28,29)/b9-6+.
What are the key properties of (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 428.81 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(2-chloro-6-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).