methyl 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]benzoate

C27H32N8O3 — CID 139512841

About methyl 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]benzoate

methyl 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]benzoate (PubChem CID 139512841) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is methyl 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]benzoate.

Molecular Properties

• Compound Name: methyl 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]benzoate
• PubChem CID: 139512841
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: methyl 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]benzoate
• SMILES: COC(=O)c1ccc(CN2CCN(C(=O)CCc3c(C)nn(-c4ccc5nnc(C)n5n4)c3C)CC2)cc1
• InChI: InChI=1S/C27H32N8O3/c1-18-23(19(2)34(30-18)25-11-10-24-29-28-20(3)35(24)31-25)9-12-26(36)33-15-13-32(14-16-33)17-21-5-7-22(8-6-21)27(37)38-4/h5-8,10-11H,9,12-17H2,1-4H3
• InChIKey: ZCEMQWDSVUNBDN-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 110.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 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]benzoate?

The IUPAC name of methyl 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]benzoate (CID 139512841) is methyl 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]benzoate.

What is the SMILES notation for methyl 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]benzoate?

The canonical SMILES for methyl 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]benzoate is COC(=O)c1ccc(CN2CCN(C(=O)CCc3c(C)nn(-c4ccc5nnc(C)n5n4)c3C)CC2)cc1.

What is the InChIKey of methyl 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]benzoate?

The InChIKey is ZCEMQWDSVUNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-18-23(19(2)34(30-18)25-11-10-24-29-28-20(3)35(24)31-25)9-12-26(36)33-15-13-32(14-16-33)17-21-5-7-22(8-6-21)27(37)38-4/h5-8,10-11H,9,12-17H2,1-4H3.

What are the key properties of methyl 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]benzoate?

methyl 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]benzoate has a molecular weight of 516.61 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]benzoate is sourced from PubChem (CID 139512841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).