N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C29H36N4O2 — CID 71681665

About N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681665) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 71681665
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(-c3ccccc3)c12
• InChI: InChI=1S/C29H36N4O2/c1-3-4-8-11-32-18-24(26(34)30-29-15-20-12-21(16-29)14-22(13-20)17-29)28(35)33-27(32)25(19(2)31-33)23-9-6-5-7-10-23/h5-7,9-10,18,20-22H,3-4,8,11-17H2,1-2H3,(H,30,34)
• InChIKey: MBVAYSNOUKPZOL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 68.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681665) is N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(-c3ccccc3)c12.

What is the InChIKey of N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is MBVAYSNOUKPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-3-4-8-11-32-18-24(26(34)30-29-15-20-12-21(16-29)14-22(13-20)17-29)28(35)33-27(32)25(19(2)31-33)23-9-6-5-7-10-23/h5-7,9-10,18,20-22H,3-4,8,11-17H2,1-2H3,(H,30,34).

What are the key properties of N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-2-methyl-7-oxo-4-pentyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).