3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C28H25Cl2N3O3 — CID 141465320

About 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 141465320) has the molecular formula C28H25Cl2N3O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 141465320
• Molecular Formula: C28H25Cl2N3O3
• Molecular Weight: 522.43 g/mol
• Exact Mass: 521.13
• IUPAC Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccccc1
• InChI: InChI=1S/C28H25Cl2N3O3/c1-17-26(22-14-23(29)16-24(30)15-22)32-33(27(17)20-6-4-3-5-7-20)18(2)19-8-10-21(11-9-19)28(36)31-13-12-25(34)35/h3-11,14-16,18H,12-13H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: CUSMZOFBLXWTBF-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 141465320) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccccc1.

What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is CUSMZOFBLXWTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O3/c1-17-26(22-14-23(29)16-24(30)15-22)32-33(27(17)20-6-4-3-5-7-20)18(2)19-8-10-21(11-9-19)28(36)31-13-12-25(34)35/h3-11,14-16,18H,12-13H2,1-2H3,(H,31,36)(H,34,35).

What are the key properties of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 522.43 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141465320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).