5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid

C36H34BBrF6N14O2 — CID 158696339

About 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid

5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158696339) has the molecular formula C36H34BBrF6N14O2 and a molecular weight of 899.47 g/mol. Its IUPAC name is 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 158696339
• Molecular Formula: C36H34BBrF6N14O2
• Molecular Weight: 899.47 g/mol
• Exact Mass: 898.22
• IUPAC Name: 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid
• SMILES: CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3Br)c12.OB(O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C18H16F3N7.C11H12BrN7.C7H6BF3O2/c1-10-26-14(16-17(22-2)23-9-25-28(10)16)13-8-24-27(3)15(13)11-4-6-12(7-5-11)18(19,20)21;1-6-17-8(7-4-15-18(3)10(7)12)9-11(13-2)14-5-16-19(6)9;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h4-9H,1-3H3,(H,22,23,25);4-5H,1-3H3,(H,13,14,16);1-4,12-13H
• InChIKey: IGZNIJSTWHBVCP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 186.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.47
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid (CID 158696339) is 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid.

What is the SMILES notation for 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid?

The canonical SMILES for 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid is CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3Br)c12.OB(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid?

The InChIKey is IGZNIJSTWHBVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7.C11H12BrN7.C7H6BF3O2/c1-10-26-14(16-17(22-2)23-9-25-28(10)16)13-8-24-27(3)15(13)11-4-6-12(7-5-11)18(19,20)21;1-6-17-8(7-4-15-18(3)10(7)12)9-11(13-2)14-5-16-19(6)9;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h4-9H,1-3H3,(H,22,23,25);4-5H,1-3H3,(H,13,14,16);1-4,12-13H.

What are the key properties of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid?

5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 899.47 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158696339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).