4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C24H25N5O2S — CID 136604869

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

4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136604869) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136604869
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(C(C)(C)C)cc2)n1
• InChI: InChI=1S/C24H25N5O2S/c1-5-17-13-21(30)27-23(25-17)29-20(14-18(28-29)19-7-6-12-32-19)26-22(31)15-8-10-16(11-9-15)24(2,3)4/h6-14H,5H2,1-4H3,(H,26,31)(H,25,27,30)
• InChIKey: MWNVZEARXGPAAR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136604869) is 4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is CCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(C(C)(C)C)cc2)n1.

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

The InChIKey is MWNVZEARXGPAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-5-17-13-21(30)27-23(25-17)29-20(14-18(28-29)19-7-6-12-32-19)26-22(31)15-8-10-16(11-9-15)24(2,3)4/h6-14H,5H2,1-4H3,(H,26,31)(H,25,27,30).

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

4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136604869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).