1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

C27H41N5O5 — CID 91221779

About 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 91221779) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
• PubChem CID: 91221779
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
• SMILES: CONC(=O)C12CC3CC(C1)C(NC(=O)c1cnn(C=CC(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2
• InChI: InChI=1S/C27H41N5O5/c1-16(2)15-37-24-21(14-28-32(24)8-7-26(4,5)30-17(3)33)23(34)29-22-19-9-18-10-20(22)13-27(11-18,12-19)25(35)31-36-6/h7-8,14,16,18-20,22H,9-13,15H2,1-6H3,(H,29,34)(H,30,33)(H,31,35)
• InChIKey: RQZKNEHXFFSUBV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?

The IUPAC name of 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 91221779) is 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?

The canonical SMILES for 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is CONC(=O)C12CC3CC(C1)C(NC(=O)c1cnn(C=CC(C)(C)NC(C)=O)c1OCC(C)C)C(C3)C2.

What is the InChIKey of 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?

The InChIKey is RQZKNEHXFFSUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-16(2)15-37-24-21(14-28-32(24)8-7-26(4,5)30-17(3)33)23(34)29-22-19-9-18-10-20(22)13-27(11-18,12-19)25(35)31-36-6/h7-8,14,16,18-20,22H,9-13,15H2,1-6H3,(H,29,34)(H,30,33)(H,31,35).

What are the key properties of 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?

1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetamido-3-methylbut-1-enyl)-N-[5-(methoxycarbamoyl)-2-adamantyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 91221779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).