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

C15H19N7O3 — CID 76722098

IUPAC3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(N(C)C)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C15H19N7O3/c1-21(2)15-19-12-10(6-9-7-11(23)18-13(9)24)8-17-22(12)14(20-15)16-4-5-25-3/h6,8H,4-5,7H2,1-3H3,(H,16,19,20)(H,18,23,24)
InChIKeyBYUMXRABLIMIAD-UHFFFAOYSA-N
MW345.36 g/mol
LogP-0.32
Rot. Bonds6

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

3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 76722098) has the molecular formula C15H19N7O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID76722098
Molecular FormulaC15H19N7O3
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Name3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(N(C)C)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C15H19N7O3/c1-21(2)15-19-12-10(6-9-7-11(23)18-13(9)24)8-17-22(12)14(20-15)16-4-5-25-3/h6,8H,4-5,7H2,1-3H3,(H,16,19,20)(H,18,23,24)
InChIKeyBYUMXRABLIMIAD-UHFFFAOYSA-N
XLogP-0.32
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
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 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 76722098) is 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(N(C)C)nc2c(C=C3CC(=O)NC3=O)cnn12.
What is the InChIKey of 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BYUMXRABLIMIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3/c1-21(2)15-19-12-10(6-9-7-11(23)18-13(9)24)8-17-22(12)14(20-15)16-4-5-25-3/h6,8H,4-5,7H2,1-3H3,(H,16,19,20)(H,18,23,24).
What are the key properties of 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 345.36 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 76722098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).