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

C26H17ClN4O3 — CID 59267713

IUPAC5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccc(-n5cccn5)cc4)cc3[nH]2)cc1C(=O)O
InChIInChI=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)
InChIKeyOEVWYTKSIZXYJQ-UHFFFAOYSA-N
MW468.90 g/mol
LogP5.60
Rot. Bonds4

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 Name5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267713
Molecular FormulaC26H17ClN4O3
Molecular Weight468.90 g/mol
Exact Mass468.10
IUPAC Name5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccc(-n5cccn5)cc4)cc3[nH]2)cc1C(=O)O
InChIInChI=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)
InChIKeyOEVWYTKSIZXYJQ-UHFFFAOYSA-N
XLogP5.60
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).