3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid

C29H32Cl2N4O4 — CID 69314543

About 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid

3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid (PubChem CID 69314543) has the molecular formula C29H32Cl2N4O4 and a molecular weight of 571.51 g/mol. Its IUPAC name is 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid
• PubChem CID: 69314543
• Molecular Formula: C29H32Cl2N4O4
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid
• SMILES: CC(C)Oc1cc(CCCOc2cc(CCC(=O)O)n(Cc3ccccc3)n2)n(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C29H32Cl2N4O4/c1-20(2)39-28-17-24(35(33-28)19-22-10-11-23(30)15-26(22)31)9-6-14-38-27-16-25(12-13-29(36)37)34(32-27)18-21-7-4-3-5-8-21/h3-5,7-8,10-11,15-17,20H,6,9,12-14,18-19H2,1-2H3,(H,36,37)
• InChIKey: JQYVNEDDWNRYHK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid?

The IUPAC name of 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid (CID 69314543) is 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid?

The canonical SMILES for 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid is CC(C)Oc1cc(CCCOc2cc(CCC(=O)O)n(Cc3ccccc3)n2)n(Cc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid?

The InChIKey is JQYVNEDDWNRYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O4/c1-20(2)39-28-17-24(35(33-28)19-22-10-11-23(30)15-26(22)31)9-6-14-38-27-16-25(12-13-29(36)37)34(32-27)18-21-7-4-3-5-8-21/h3-5,7-8,10-11,15-17,20H,6,9,12-14,18-19H2,1-2H3,(H,36,37).

What are the key properties of 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid?

3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid has a molecular weight of 571.51 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 69314543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).