4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide

C29H27ClN4O3 — CID 53049963

About 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide

4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide (PubChem CID 53049963) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
• PubChem CID: 53049963
• Molecular Formula: C29H27ClN4O3
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
• SMILES: CCOc1ccccc1CNC(=O)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1
• InChI: InChI=1S/C29H27ClN4O3/c1-2-37-26-6-4-3-5-23(26)18-31-29(36)22-9-7-20(8-10-22)19-33-27-17-25(21-11-13-24(30)14-12-21)32-34(27)16-15-28(33)35/h3-14,17H,2,15-16,18-19H2,1H3,(H,31,36)
• InChIKey: DGJSUUSETXKYKP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide?

The IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide (CID 53049963) is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide.

What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide?

The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide is CCOc1ccccc1CNC(=O)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1.

What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide?

The InChIKey is DGJSUUSETXKYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-2-37-26-6-4-3-5-23(26)18-31-29(36)22-9-7-20(8-10-22)19-33-27-17-25(21-11-13-24(30)14-12-21)32-34(27)16-15-28(33)35/h3-14,17H,2,15-16,18-19H2,1H3,(H,31,36).

What are the key properties of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide?

4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide has a molecular weight of 515.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 53049963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).