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

C15H17N7O2 — CID 58196803

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C15H17N7O2/c1-21(2)14-19-12-9(5-8-6-11(23)18-13(8)24)7-16-22(12)15(20-14)17-10-3-4-10/h5,7,10H,3-4,6H2,1-2H3,(H,17,19,20)(H,18,23,24)/b8-5+
InChIKeyYSRZGGXMKNMFED-VMPITWQZSA-N
MW327.35 g/mol
LogP0.19
Rot. Bonds4

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

(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196803) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196803
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C15H17N7O2/c1-21(2)14-19-12-9(5-8-6-11(23)18-13(8)24)7-16-22(12)15(20-14)17-10-3-4-10/h5,7,10H,3-4,6H2,1-2H3,(H,17,19,20)(H,18,23,24)/b8-5+
InChIKeyYSRZGGXMKNMFED-VMPITWQZSA-N
XLogP0.19
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.19
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-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196803) is (3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)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-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN(C)c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YSRZGGXMKNMFED-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-21(2)14-19-12-9(5-8-6-11(23)18-13(8)24)7-16-22(12)15(20-14)17-10-3-4-10/h5,7,10H,3-4,6H2,1-2H3,(H,17,19,20)(H,18,23,24)/b8-5+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 327.35 g/mol, XLogP of 0.19, 4 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-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).