4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C19H16F2N8O2 — CID 163827031

About 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 163827031) has the molecular formula C19H16F2N8O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

• Compound Name: 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 163827031
• Molecular Formula: C19H16F2N8O2
• Molecular Weight: 426.39 g/mol
• Exact Mass: 426.14
• IUPAC Name: 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[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=c2cnn3/c(=N/C4CC4)nc(NCc4ccc(F)cc4F)nc23)[nH]1
• InChI: InChI=1S/C19H16F2N8O2/c20-11-2-1-9(13(21)6-11)7-22-17-26-15-10(5-14-16(30)27-19(31)25-14)8-23-29(15)18(28-17)24-12-3-4-12/h1-2,5-6,8,12,30H,3-4,7H2,(H,22,24,28)(H2,25,27,31)
• InChIKey: JSJIKXFFUNMGDW-UHFFFAOYSA-N
• XLogP: 0.35
• 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	426.39
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 163827031) is 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]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-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The canonical SMILES for 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[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=c2cnn3/c(=N/C4CC4)nc(NCc4ccc(F)cc4F)nc23)[nH]1.

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

The InChIKey is JSJIKXFFUNMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O2/c20-11-2-1-9(13(21)6-11)7-22-17-26-15-10(5-14-16(30)27-19(31)25-14)8-23-29(15)18(28-17)24-12-3-4-12/h1-2,5-6,8,12,30H,3-4,7H2,(H,22,24,28)(H2,25,27,31).

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

4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 426.39 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclopropylimino-2-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 163827031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).