3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

C26H29F3N8O — CID 139510328

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 139510328) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 139510328
• Molecular Formula: C26H29F3N8O
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.24
• IUPAC Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H29F3N8O/c1-17-22(18(2)36(32-17)24-9-8-23-31-30-19(3)37(23)33-24)7-10-25(38)35-13-11-34(12-14-35)16-20-5-4-6-21(15-20)26(27,28)29/h4-6,8-9,15H,7,10-14,16H2,1-3H3
• InChIKey: HKMOFCXVKVAUDV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 84.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 139510328) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is HKMOFCXVKVAUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O/c1-17-22(18(2)36(32-17)24-9-8-23-31-30-19(3)37(23)33-24)7-10-25(38)35-13-11-34(12-14-35)16-20-5-4-6-21(15-20)26(27,28)29/h4-6,8-9,15H,7,10-14,16H2,1-3H3.

What are the key properties of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 526.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 139510328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).