N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide

C22H21N5O3S — CID 136604932

About N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide (PubChem CID 136604932) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide
• PubChem CID: 136604932
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide
• SMILES: CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(C)cc2)n1
• InChI: InChI=1S/C22H21N5O3S/c1-3-15-11-20(28)25-22(23-15)27-19(12-17(26-27)18-5-4-10-31-18)24-21(29)13-30-16-8-6-14(2)7-9-16/h4-12H,3,13H2,1-2H3,(H,24,29)(H,23,25,28)
• InChIKey: YDQLCGZSXCFACO-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide?

The IUPAC name of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide (CID 136604932) is N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide.

What is the SMILES notation for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide?

The canonical SMILES for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide is CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(C)cc2)n1.

What is the InChIKey of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide?

The InChIKey is YDQLCGZSXCFACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-15-11-20(28)25-22(23-15)27-19(12-17(26-27)18-5-4-10-31-18)24-21(29)13-30-16-8-6-14(2)7-9-16/h4-12H,3,13H2,1-2H3,(H,24,29)(H,23,25,28).

What are the key properties of N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide?

N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 136604932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).