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

C27H34N8O — CID 139512801

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(2-ethylphenyl)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-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 139512801) has the molecular formula C27H34N8O and a molecular weight of 486.62 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-[(2-ethylphenyl)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-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 139512801
• Molecular Formula: C27H34N8O
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.29
• IUPAC Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one
• SMILES: CCc1ccccc1CN1CCN(C(=O)CCc2c(C)nn(-c3ccc4nnc(C)n4n3)c2C)CC1
• InChI: InChI=1S/C27H34N8O/c1-5-22-8-6-7-9-23(22)18-32-14-16-33(17-15-32)27(36)13-10-24-19(2)30-34(20(24)3)26-12-11-25-29-28-21(4)35(25)31-26/h6-9,11-12H,5,10,13-18H2,1-4H3
• InChIKey: GYNFTRGSFNXXSZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 84.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.07
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-[(2-ethylphenyl)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-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 139512801) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(2-ethylphenyl)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-[(2-ethylphenyl)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-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one is CCc1ccccc1CN1CCN(C(=O)CCc2c(C)nn(-c3ccc4nnc(C)n4n3)c2C)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-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one?

The InChIKey is GYNFTRGSFNXXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O/c1-5-22-8-6-7-9-23(22)18-32-14-16-33(17-15-32)27(36)13-10-24-19(2)30-34(20(24)3)26-12-11-25-29-28-21(4)35(25)31-26/h6-9,11-12H,5,10,13-18H2,1-4H3.

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-[(2-ethylphenyl)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-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 486.62 g/mol, XLogP of 3.07, 7 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-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 139512801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).