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

C19H19N7O3 — CID 58196838

IUPAC(3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C19H19N7O3/c1-29-8-7-20-18-24-16-13(9-12-10-15(27)23-17(12)28)11-21-26(16)19(25-18)22-14-5-3-2-4-6-14/h2-6,9,11H,7-8,10H2,1H3,(H,23,27,28)(H2,20,22,24,25)/b12-9+
InChIKeyVTAIBVKIHZTRHL-FMIVXFBMSA-N
MW393.41 g/mol
LogP1.36
Rot. Bonds7

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

(3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196838) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196838
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name(3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C19H19N7O3/c1-29-8-7-20-18-24-16-13(9-12-10-15(27)23-17(12)28)11-21-26(16)19(25-18)22-14-5-3-2-4-6-14/h2-6,9,11H,7-8,10H2,1H3,(H,23,27,28)(H2,20,22,24,25)/b12-9+
InChIKeyVTAIBVKIHZTRHL-FMIVXFBMSA-N
XLogP1.36
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.36
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-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196838) is (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is VTAIBVKIHZTRHL-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-29-8-7-20-18-24-16-13(9-12-10-15(27)23-17(12)28)11-21-26(16)19(25-18)22-14-5-3-2-4-6-14/h2-6,9,11H,7-8,10H2,1H3,(H,23,27,28)(H2,20,22,24,25)/b12-9+.
What are the key properties of (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 393.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-anilino-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).