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

C26H30N12O — CID 139510419

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[4-(2H-tetrazol-5-yl)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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 139510419) has the molecular formula C26H30N12O and a molecular weight of 526.61 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-(2H-tetrazol-5-yl)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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 139510419
• Molecular Formula: C26H30N12O
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• 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-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C26H30N12O/c1-17-22(18(2)37(31-17)24-10-9-23-28-27-19(3)38(23)32-24)8-11-25(39)36-14-12-35(13-15-36)16-20-4-6-21(7-5-20)26-29-33-34-30-26/h4-7,9-10H,8,11-16H2,1-3H3,(H,29,30,33,34)
• InChIKey: XATMFNCJKGAYIC-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 138.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2H-tetrazol-5-yl)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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 139510419) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[4-(2H-tetrazol-5-yl)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-[[4-(2H-tetrazol-5-yl)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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCN(Cc2ccc(-c3nn[nH]n3)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-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is XATMFNCJKGAYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N12O/c1-17-22(18(2)37(31-17)24-10-9-23-28-27-19(3)38(23)32-24)8-11-25(39)36-14-12-35(13-15-36)16-20-4-6-21(7-5-20)26-29-33-34-30-26/h4-7,9-10H,8,11-16H2,1-3H3,(H,29,30,33,34).

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-(2H-tetrazol-5-yl)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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 526.61 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 139510419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).