4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C19H19ClN8O3 — CID 137303106

About 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137303106) has the molecular formula C19H19ClN8O3 and a molecular weight of 442.87 g/mol. Its IUPAC name is 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

• Compound Name: 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 137303106
• Molecular Formula: C19H19ClN8O3
• Molecular Weight: 442.87 g/mol
• Exact Mass: 442.13
• IUPAC Name: 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• SMILES: CCOCC/N=c1\nc(Nc2cccc(Cl)c2)nc2/c(=C/c3[nH]c(=O)[nH]c3O)cnn12
• InChI: InChI=1S/C19H19ClN8O3/c1-2-31-7-6-21-18-27-17(23-13-5-3-4-12(20)9-13)25-15-11(10-22-28(15)18)8-14-16(29)26-19(30)24-14/h3-5,8-10,29H,2,6-7H2,1H3,(H,21,23,27)(H2,24,26,30)/b11-8+
• InChIKey: URLDHYLPPGUJRV-DHZHZOJOSA-N
• XLogP: 0.73
• TPSA: 145.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.87
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The IUPAC name of 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137303106) is 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

What is the SMILES notation for 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The canonical SMILES for 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is CCOCC/N=c1\nc(Nc2cccc(Cl)c2)nc2/c(=C/c3[nH]c(=O)[nH]c3O)cnn12.

What is the InChIKey of 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The InChIKey is URLDHYLPPGUJRV-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19ClN8O3/c1-2-31-7-6-21-18-27-17(23-13-5-3-4-12(20)9-13)25-15-11(10-22-28(15)18)8-14-16(29)26-19(30)24-14/h3-5,8-10,29H,2,6-7H2,1H3,(H,21,23,27)(H2,24,26,30)/b11-8+.

What are the key properties of 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 442.87 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137303106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).