[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C28H27N3O3 — CID 4843429

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 4843429) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 4843429
• Molecular Formula: C28H27N3O3
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.21
• IUPAC Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)OCC(=O)c1cc(C)n(-c2ccccc2)c1C
• InChI: InChI=1S/C28H27N3O3/c1-19-17-26(21(3)30(19)23-11-7-5-8-12-23)27(32)18-34-28(33)16-15-25-20(2)29-31(22(25)4)24-13-9-6-10-14-24/h5-17H,18H2,1-4H3
• InChIKey: AMUFWHCJEVGKEH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 66.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 4843429) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)OCC(=O)c1cc(C)n(-c2ccccc2)c1C.

What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The InChIKey is AMUFWHCJEVGKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-17-26(21(3)30(19)23-11-7-5-8-12-23)27(32)18-34-28(33)16-15-25-20(2)29-31(22(25)4)24-13-9-6-10-14-24/h5-17H,18H2,1-4H3.

What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 453.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 4843429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).