4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C19H16ClFN8O2 — CID 136602840

About 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 136602840) has the molecular formula C19H16ClFN8O2 and a molecular weight of 442.84 g/mol. Its IUPAC name is 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[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-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 136602840
• Molecular Formula: C19H16ClFN8O2
• Molecular Weight: 442.84 g/mol
• Exact Mass: 442.11
• IUPAC Name: 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• SMILES: O=c1[nH]c(O)c(/C=c2\cnn3/c(=N/C4CC4)nc(NCc4ccc(F)c(Cl)c4)nc23)[nH]1
• InChI: InChI=1S/C19H16ClFN8O2/c20-12-5-9(1-4-13(12)21)7-22-17-26-15-10(6-14-16(30)27-19(31)25-14)8-23-29(15)18(28-17)24-11-2-3-11/h1,4-6,8,11,30H,2-3,7H2,(H,22,24,28)(H2,25,27,31)/b10-6+
• InChIKey: WKISJKVNEYYQRH-UXBLZVDNSA-N
• XLogP: 0.86
• TPSA: 136.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.84
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[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-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 136602840) is 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[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-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[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-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is O=c1[nH]c(O)c(/C=c2\cnn3/c(=N/C4CC4)nc(NCc4ccc(F)c(Cl)c4)nc23)[nH]1.

What is the InChIKey of 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The InChIKey is WKISJKVNEYYQRH-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H16ClFN8O2/c20-12-5-9(1-4-13(12)21)7-22-17-26-15-10(6-14-16(30)27-19(31)25-14)8-23-29(15)18(28-17)24-11-2-3-11/h1,4-6,8,11,30H,2-3,7H2,(H,22,24,28)(H2,25,27,31)/b10-6+.

What are the key properties of 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 442.84 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[2-[(3-chloro-4-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 136602840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).