3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid

C25H25Cl2N3O3S — CID 91302699

About 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 91302699) has the molecular formula C25H25Cl2N3O3S and a molecular weight of 518.47 g/mol. Its IUPAC name is 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 91302699
• Molecular Formula: C25H25Cl2N3O3S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 517.10
• IUPAC Name: 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: CC=CC=C(C)c1cc(-c2cc(Cl)cc(Cl)c2)nn1C(C)c1ccc(C(=O)NCCC(=O)O)s1
• InChI: InChI=1S/C25H25Cl2N3O3S/c1-4-5-6-15(2)21-14-20(17-11-18(26)13-19(27)12-17)29-30(21)16(3)22-7-8-23(34-22)25(33)28-10-9-24(31)32/h4-8,11-14,16H,9-10H2,1-3H3,(H,28,33)(H,31,32)
• InChIKey: IVGPCVXFWNOVDR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid (CID 91302699) is 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid is CC=CC=C(C)c1cc(-c2cc(Cl)cc(Cl)c2)nn1C(C)c1ccc(C(=O)NCCC(=O)O)s1.

What is the InChIKey of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is IVGPCVXFWNOVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3S/c1-4-5-6-15(2)21-14-20(17-11-18(26)13-19(27)12-17)29-30(21)16(3)22-7-8-23(34-22)25(33)28-10-9-24(31)32/h4-8,11-14,16H,9-10H2,1-3H3,(H,28,33)(H,31,32).

What are the key properties of 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 518.47 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[3-(3,5-dichlorophenyl)-5-hexa-2,4-dien-2-ylpyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91302699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).