2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone

C25H21N5OS — CID 24600065

About 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone

2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 24600065) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

• Compound Name: 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
• PubChem CID: 24600065
• Molecular Formula: C25H21N5OS
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.15
• IUPAC Name: 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
• SMILES: Cc1cc(C)n(-c2ccc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)nn2)n1
• InChI: InChI=1S/C25H21N5OS/c1-16-14-17(2)30(29-16)22-12-13-23(28-27-22)32-25(18-8-4-3-5-9-18)24(31)20-15-26-21-11-7-6-10-19(20)21/h3-15,25-26H,1-2H3
• InChIKey: LGEBIASUJBHCFX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?

The IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone (CID 24600065) is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone.

What is the SMILES notation for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?

The canonical SMILES for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone is Cc1cc(C)n(-c2ccc(SC(C(=O)c3c[nH]c4ccccc34)c3ccccc3)nn2)n1.

What is the InChIKey of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?

The InChIKey is LGEBIASUJBHCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16-14-17(2)30(29-16)22-12-13-23(28-27-22)32-25(18-8-4-3-5-9-18)24(31)20-15-26-21-11-7-6-10-19(20)21/h3-15,25-26H,1-2H3.

What are the key properties of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?

2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 439.54 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 24600065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).