6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one

C22H29N7OS — CID 126916529

About 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one

6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126916529) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
• PubChem CID: 126916529
• Molecular Formula: C22H29N7OS
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.22
• IUPAC Name: 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
• SMILES: Cc1cc(C)n(-c2ccc(=O)n(CCN3CCN(c4nc5c(s4)CCCC5)CC3)n2)n1
• InChI: InChI=1S/C22H29N7OS/c1-16-15-17(2)29(24-16)20-7-8-21(30)28(25-20)14-11-26-9-12-27(13-10-26)22-23-18-5-3-4-6-19(18)31-22/h7-8,15H,3-6,9-14H2,1-2H3
• InChIKey: UJJNCYLTZGIOCM-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 72.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one?

The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one (CID 126916529) is 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one.

What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one?

The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CCN3CCN(c4nc5c(s4)CCCC5)CC3)n2)n1.

What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one?

The InChIKey is UJJNCYLTZGIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-16-15-17(2)29(24-16)20-7-8-21(30)28(25-20)14-11-26-9-12-27(13-10-26)22-23-18-5-3-4-6-19(18)31-22/h7-8,15H,3-6,9-14H2,1-2H3.

What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one?

6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 439.59 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126916529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).