3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C22H21N5O5S — CID 135912404

About 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 135912404) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 135912404
• Molecular Formula: C22H21N5O5S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.13
• IUPAC Name: 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: COc1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(=O)[nH]2)cc(OC)c1OC
• InChI: InChI=1S/C22H21N5O5S/c1-12-8-19(28)25-22(23-12)27-18(11-14(26-27)17-6-5-7-33-17)24-21(29)13-9-15(30-2)20(32-4)16(10-13)31-3/h5-11H,1-4H3,(H,24,29)(H,23,25,28)
• InChIKey: OAXIHYFOWAECBN-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 135912404) is 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is COc1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(=O)[nH]2)cc(OC)c1OC.

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

The InChIKey is OAXIHYFOWAECBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-12-8-19(28)25-22(23-12)27-18(11-14(26-27)17-6-5-7-33-17)24-21(29)13-9-15(30-2)20(32-4)16(10-13)31-3/h5-11H,1-4H3,(H,24,29)(H,23,25,28).

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

3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 467.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 135912404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).