2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide

C29H26N4O2S — CID 3264033

About 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide

2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide (PubChem CID 3264033) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 3264033
• Molecular Formula: C29H26N4O2S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.18
• IUPAC Name: 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide
• SMILES: Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)Nc2ccc(O)cc2)c1Cc1ccccc1
• InChI: InChI=1S/C29H26N4O2S/c1-19-25(17-21-9-5-3-6-10-21)29(36-18-26(35)31-23-13-15-24(34)16-14-23)33-28(30-19)27(20(2)32-33)22-11-7-4-8-12-22/h3-16,34H,17-18H2,1-2H3,(H,31,35)
• InChIKey: USTOXAQYEFDHQY-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 79.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide (CID 3264033) is 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide is Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC(=O)Nc2ccc(O)cc2)c1Cc1ccccc1.

What is the InChIKey of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide?

The InChIKey is USTOXAQYEFDHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c1-19-25(17-21-9-5-3-6-10-21)29(36-18-26(35)31-23-13-15-24(34)16-14-23)33-28(30-19)27(20(2)32-33)22-11-7-4-8-12-22/h3-16,34H,17-18H2,1-2H3,(H,31,35).

What are the key properties of 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide?

2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide has a molecular weight of 494.62 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 3264033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).