2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone

C22H25N5O3 — CID 46974947

About 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone

2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 46974947) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 46974947
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• SMILES: Cc1ccc(C2(O)CCN(C(=O)COc3ccc(-n4nc(C)cc4C)nn3)C2)cc1
• InChI: InChI=1S/C22H25N5O3/c1-15-4-6-18(7-5-15)22(29)10-11-26(14-22)21(28)13-30-20-9-8-19(23-24-20)27-17(3)12-16(2)25-27/h4-9,12,29H,10-11,13-14H2,1-3H3
• InChIKey: PPZZIYGYHJMJMZ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone (CID 46974947) is 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C2(O)CCN(C(=O)COc3ccc(-n4nc(C)cc4C)nn3)C2)cc1.

What is the InChIKey of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone?

The InChIKey is PPZZIYGYHJMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-4-6-18(7-5-15)22(29)10-11-26(14-22)21(28)13-30-20-9-8-19(23-24-20)27-17(3)12-16(2)25-27/h4-9,12,29H,10-11,13-14H2,1-3H3.

What are the key properties of 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone?

2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 407.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]oxy-1-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46974947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).