[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate

C26H29N3O3 — CID 74506422

About [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate

[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate (PubChem CID 74506422) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate.

Molecular Properties

• Compound Name: [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
• PubChem CID: 74506422
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
• SMILES: COc1ccc(-n2nc(C)c(C3C=CC(OC(=O)NC(C)c4ccccc4)C3)c2C)cc1
• InChI: InChI=1S/C26H29N3O3/c1-17(20-8-6-5-7-9-20)27-26(30)32-24-13-10-21(16-24)25-18(2)28-29(19(25)3)22-11-14-23(31-4)15-12-22/h5-15,17,21,24H,16H2,1-4H3,(H,27,30)
• InChIKey: RXMOTAGYNKNGMD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate?

The IUPAC name of [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate (CID 74506422) is [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate.

What is the SMILES notation for [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate?

The canonical SMILES for [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate is COc1ccc(-n2nc(C)c(C3C=CC(OC(=O)NC(C)c4ccccc4)C3)c2C)cc1.

What is the InChIKey of [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate?

The InChIKey is RXMOTAGYNKNGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17(20-8-6-5-7-9-20)27-26(30)32-24-13-10-21(16-24)25-18(2)28-29(19(25)3)22-11-14-23(31-4)15-12-22/h5-15,17,21,24H,16H2,1-4H3,(H,27,30).

What are the key properties of [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate?

[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate has a molecular weight of 431.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate is sourced from PubChem (CID 74506422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).