5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C26H17ClN4O3 — CID 59267713

About 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267713) has the molecular formula C26H17ClN4O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• PubChem CID: 59267713
• Molecular Formula: C26H17ClN4O3
• Molecular Weight: 468.90 g/mol
• Exact Mass: 468.10
• IUPAC Name: 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccc(-n5cccn5)cc4)cc3[nH]2)cc1C(=O)O
• InChI: InChI=1S/C26H17ClN4O3/c1-16-3-10-20(14-21(16)25(32)33)34-26-29-23-13-18(22(27)15-24(23)30-26)7-4-17-5-8-19(9-6-17)31-12-2-11-28-31/h2-3,5-6,8-15H,1H3,(H,29,30)(H,32,33)
• InChIKey: OEVWYTKSIZXYJQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.90
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The IUPAC name of 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267713) is 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccc(-n5cccn5)cc4)cc3[nH]2)cc1C(=O)O.

What is the InChIKey of 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

The InChIKey is OEVWYTKSIZXYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O3/c1-16-3-10-20(14-21(16)25(32)33)34-26-29-23-13-18(22(27)15-24(23)30-26)7-4-17-5-8-19(9-6-17)31-12-2-11-28-31/h2-3,5-6,8-15H,1H3,(H,29,30)(H,32,33).

What are the key properties of 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?

5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 468.90 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).