[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C28H28N2O3S — CID 3545532

About [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 3545532) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 3545532
• Molecular Formula: C28H28N2O3S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.18
• IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
• SMILES: O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C28H28N2O3S/c31-25(28-14-19-11-20(15-28)13-21(12-19)16-28)18-33-26(32)9-8-22-17-30(23-5-2-1-3-6-23)29-27(22)24-7-4-10-34-24/h1-10,17,19-21H,11-16,18H2
• InChIKey: LNJQAONQGDNXJP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 3545532) is [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

The InChIKey is LNJQAONQGDNXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c31-25(28-14-19-11-20(15-28)13-21(12-19)16-28)18-33-26(32)9-8-22-17-30(23-5-2-1-3-6-23)29-27(22)24-7-4-10-34-24/h1-10,17,19-21H,11-16,18H2.

What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?

[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 472.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 3545532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).