[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C26H24N6O4 — CID 121059960

About [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 121059960) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
• PubChem CID: 121059960
• Molecular Formula: C26H24N6O4
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.19
• IUPAC Name: [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
• SMILES: COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(-c5ccc6c(c5)OCO6)nn4)CC3)[nH]n2)c1
• InChI: InChI=1S/C26H24N6O4/c1-34-19-4-2-3-17(13-19)21-15-22(29-28-21)26(33)32-11-9-31(10-12-32)25-8-6-20(27-30-25)18-5-7-23-24(14-18)36-16-35-23/h2-8,13-15H,9-12,16H2,1H3,(H,28,29)
• InChIKey: ZPKPJSUNCMBIKJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 105.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

The IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 121059960) is [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

What is the SMILES notation for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

The canonical SMILES for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(-c5ccc6c(c5)OCO6)nn4)CC3)[nH]n2)c1.

What is the InChIKey of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

The InChIKey is ZPKPJSUNCMBIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-34-19-4-2-3-17(13-19)21-15-22(29-28-21)26(33)32-11-9-31(10-12-32)25-8-6-20(27-30-25)18-5-7-23-24(14-18)36-16-35-23/h2-8,13-15H,9-12,16H2,1H3,(H,28,29).

What are the key properties of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?

[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 484.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 121059960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).