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

C25H30N8O2 — CID 139510303

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 139510303) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 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-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 139510303
• Molecular Formula: C25H30N8O2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(O)cc2)CC1
• InChI: InChI=1S/C25H30N8O2/c1-17-22(18(2)32(28-17)24-10-9-23-27-26-19(3)33(23)29-24)8-11-25(35)31-14-12-30(13-15-31)16-20-4-6-21(34)7-5-20/h4-7,9-10,34H,8,11-16H2,1-3H3
• InChIKey: GMPAZKLJUGEYCI-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 104.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 139510303) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(O)cc2)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-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one?

The InChIKey is GMPAZKLJUGEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-17-22(18(2)32(28-17)24-10-9-23-27-26-19(3)33(23)29-24)8-11-25(35)31-14-12-30(13-15-31)16-20-4-6-21(34)7-5-20/h4-7,9-10,34H,8,11-16H2,1-3H3.

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-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 474.57 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 139510303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).