3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C27H24BrCl2N3O3 — CID 142930090

About 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 142930090) has the molecular formula C27H24BrCl2N3O3 and a molecular weight of 589.32 g/mol. Its IUPAC name is 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 142930090
• Molecular Formula: C27H24BrCl2N3O3
• Molecular Weight: 589.32 g/mol
• Exact Mass: 587.04
• IUPAC Name: 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: C=C(Cl)/C=C(\C=C(/C)Cl)c1cc(-c2cccc(Br)c2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)n1
• InChI: InChI=1S/C27H24BrCl2N3O3/c1-17(29)12-22(13-18(2)30)24-15-25(21-4-3-5-23(28)14-21)33(32-24)16-19-6-8-20(9-7-19)27(36)31-11-10-26(34)35/h3-9,12-15H,1,10-11,16H2,2H3,(H,31,36)(H,34,35)/b18-13+,22-12+
• InChIKey: XZJXIQVIRIVGTJ-GLCSYRGNSA-N
• XLogP: 6.84
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.32
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 142930090) is 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is C=C(Cl)/C=C(\C=C(/C)Cl)c1cc(-c2cccc(Br)c2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)n1.

What is the InChIKey of 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

The InChIKey is XZJXIQVIRIVGTJ-GLCSYRGNSA-N. The full InChI is InChI=1S/C27H24BrCl2N3O3/c1-17(29)12-22(13-18(2)30)24-15-25(21-4-3-5-23(28)14-21)33(32-24)16-19-6-8-20(9-7-19)27(36)31-11-10-26(34)35/h3-9,12-15H,1,10-11,16H2,2H3,(H,31,36)(H,34,35)/b18-13+,22-12+.

What are the key properties of 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 589.32 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-(3-bromophenyl)-3-[(3E,5E)-2,6-dichlorohepta-1,3,5-trien-4-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142930090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).