4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide

C₂₇H₃₂N₄O₃S — CID 53023144

About 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide

4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide (PubChem CID 53023144) has the molecular formula C₂₇H₃₂N₄O₃S and a molecular weight of 492.65 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide
• PubChem CID: 53023144
• Molecular Formula: C₂₇H₃₂N₄O₃S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide
• SMILES: CCCSCCCNC(=O)c1ccc(CN2C(=O)CCn3nc(-c4ccc(OC)cc4)cc32)cc1
• InChI: InChI=1S/C27H32N4O3S/c1-3-16-35-17-4-14-28-27(33)22-7-5-20(6-8-22)19-30-25-18-24(29-31(25)15-13-26(30)32)21-9-11-23(34-2)12-10-21/h5-12,18H,3-4,13-17,19H2,1-2H3,(H,28,33)
• InChIKey: YBTXFVJZWXDQAH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide?

The IUPAC name of 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide (CID 53023144) is 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide.

What is the SMILES notation for 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide?

The canonical SMILES for 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide is CCCSCCCNC(=O)c1ccc(CN2C(=O)CCn3nc(-c4ccc(OC)cc4)cc32)cc1.

What is the InChIKey of 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide?

The InChIKey is YBTXFVJZWXDQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-3-16-35-17-4-14-28-27(33)22-7-5-20(6-8-22)19-30-25-18-24(29-31(25)15-13-26(30)32)21-9-11-23(34-2)12-10-21/h5-12,18H,3-4,13-17,19H2,1-2H3,(H,28,33).

What are the key properties of 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide?

4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide has a molecular weight of 492.65 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide is sourced from PubChem (CID 53023144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53023144 — identifiers, structure, computed properties (public domain)

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