5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C21H17BrClN5O2S — CID 136605055

About 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605055) has the molecular formula C21H17BrClN5O2S and a molecular weight of 518.82 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136605055
• Molecular Formula: C21H17BrClN5O2S
• Molecular Weight: 518.82 g/mol
• Exact Mass: 517.00
• IUPAC Name: 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cc(Br)ccc2Cl)n1
• InChI: InChI=1S/C21H17BrClN5O2S/c1-2-4-13-10-19(29)26-21(24-13)28-18(11-16(27-28)17-5-3-8-31-17)25-20(30)14-9-12(22)6-7-15(14)23/h3,5-11H,2,4H2,1H3,(H,25,30)(H,24,26,29)
• InChIKey: ILGLJUQWPKYGCJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.82
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605055) is 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2cc(Br)ccc2Cl)n1.

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

The InChIKey is ILGLJUQWPKYGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O2S/c1-2-4-13-10-19(29)26-21(24-13)28-18(11-16(27-28)17-5-3-8-31-17)25-20(30)14-9-12(22)6-7-15(14)23/h3,5-11H,2,4H2,1H3,(H,25,30)(H,24,26,29).

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

5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 518.82 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[1-(6-oxo-4-propyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136605055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).