4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid

C26H30N8O3 — CID 139510481

About 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid

4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 139510481) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid
• PubChem CID: 139510481
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid
• SMILES: Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C26H30N8O3/c1-17-22(18(2)33(29-17)24-10-9-23-28-27-19(3)34(23)30-24)8-11-25(35)32-14-12-31(13-15-32)16-20-4-6-21(7-5-20)26(36)37/h4-7,9-10H,8,11-16H2,1-3H3,(H,36,37)
• InChIKey: XHKIDVBBPMMQGG-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 121.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid (CID 139510481) is 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid?

The InChIKey is XHKIDVBBPMMQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-17-22(18(2)33(29-17)24-10-9-23-28-27-19(3)34(23)30-24)8-11-25(35)32-14-12-31(13-15-32)16-20-4-6-21(7-5-20)26(36)37/h4-7,9-10H,8,11-16H2,1-3H3,(H,36,37).

What are the key properties of 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid?

4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 502.58 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 139510481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).