2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide

C22H19Cl2N5O3S — CID 136605757

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

2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (PubChem CID 136605757) has the molecular formula C22H19Cl2N5O3S and a molecular weight of 504.40 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
• PubChem CID: 136605757
• Molecular Formula: C22H19Cl2N5O3S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.06
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
• SMILES: CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C22H19Cl2N5O3S/c1-12(2)15-10-20(30)27-22(25-15)29-19(9-16(28-29)18-4-3-7-33-18)26-21(31)11-32-17-6-5-13(23)8-14(17)24/h3-10,12H,11H2,1-2H3,(H,26,31)(H,25,27,30)
• InChIKey: MBLJNITYWVQNKR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (CID 136605757) is 2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.

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

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(Cl)cc2Cl)n1.

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

The InChIKey is MBLJNITYWVQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O3S/c1-12(2)15-10-20(30)27-22(25-15)29-19(9-16(28-29)18-4-3-7-33-18)26-21(31)11-32-17-6-5-13(23)8-14(17)24/h3-10,12H,11H2,1-2H3,(H,26,31)(H,25,27,30).

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

2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide has a molecular weight of 504.40 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is sourced from PubChem (CID 136605757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).