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

C21H20ClN7O3 — CID 58314314

IUPAC(3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCCOc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C21H20ClN7O3/c22-14-2-1-3-16(10-14)32-7-6-23-20-27-18-13(8-12-9-17(30)26-19(12)31)11-24-29(18)21(28-20)25-15-4-5-15/h1-3,8,10-11,15H,4-7,9H2,(H,26,30,31)(H2,23,25,27,28)/b12-8+
InChIKeyMVLNPURLDRUHAL-XYOKQWHBSA-N
MW453.89 g/mol
LogP2.27
Rot. Bonds8

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

(3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314314) has the molecular formula C21H20ClN7O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is (3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-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-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314314
Molecular FormulaC21H20ClN7O3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Name(3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCCOc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C21H20ClN7O3/c22-14-2-1-3-16(10-14)32-7-6-23-20-27-18-13(8-12-9-17(30)26-19(12)31)11-24-29(18)21(28-20)25-15-4-5-15/h1-3,8,10-11,15H,4-7,9H2,(H,26,30,31)(H2,23,25,27,28)/b12-8+
InChIKeyMVLNPURLDRUHAL-XYOKQWHBSA-N
XLogP2.27
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-chlorophenoxy)ethylamino]-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-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314314) is (3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-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-(3-chlorophenoxy)ethylamino]-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-(3-chlorophenoxy)ethylamino]-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(NCCOc4cccc(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MVLNPURLDRUHAL-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H20ClN7O3/c22-14-2-1-3-16(10-14)32-7-6-23-20-27-18-13(8-12-9-17(30)26-19(12)31)11-24-29(18)21(28-20)25-15-4-5-15/h1-3,8,10-11,15H,4-7,9H2,(H,26,30,31)(H2,23,25,27,28)/b12-8+.
What are the key properties of (3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 453.89 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[2-(3-chlorophenoxy)ethylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).