2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid

C24H28N4O4Si — CID 67338630

IUPAC2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid
SMILESC[Si](C)(C)CCOCn1c(OCC(=O)O)nc2cc(-c3ccc(-c4ccn[nH]4)cc3)ccc21
InChIInChI=1S/C24H28N4O4Si/c1-33(2,3)13-12-31-16-28-22-9-8-19(14-21(22)26-24(28)32-15-23(29)30)17-4-6-18(7-5-17)20-10-11-25-27-20/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,27)(H,29,30)
InChIKeyNGMBWMQSLBIKRL-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.87
Rot. Bonds10

About 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid

2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid (PubChem CID 67338630) has the molecular formula C24H28N4O4Si and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid
PubChem CID67338630
Molecular FormulaC24H28N4O4Si
Molecular Weight464.60 g/mol
Exact Mass464.19
IUPAC Name2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid
SMILESC[Si](C)(C)CCOCn1c(OCC(=O)O)nc2cc(-c3ccc(-c4ccn[nH]4)cc3)ccc21
InChIInChI=1S/C24H28N4O4Si/c1-33(2,3)13-12-31-16-28-22-9-8-19(14-21(22)26-24(28)32-15-23(29)30)17-4-6-18(7-5-17)20-10-11-25-27-20/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,27)(H,29,30)
InChIKeyNGMBWMQSLBIKRL-UHFFFAOYSA-N
XLogP4.87
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid?
The IUPAC name of 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid (CID 67338630) is 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid is C[Si](C)(C)CCOCn1c(OCC(=O)O)nc2cc(-c3ccc(-c4ccn[nH]4)cc3)ccc21.
What is the InChIKey of 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid?
The InChIKey is NGMBWMQSLBIKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4Si/c1-33(2,3)13-12-31-16-28-22-9-8-19(14-21(22)26-24(28)32-15-23(29)30)17-4-6-18(7-5-17)20-10-11-25-27-20/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,27)(H,29,30).
What are the key properties of 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid?
2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid has a molecular weight of 464.60 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1H-pyrazol-5-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxyacetic acid is sourced from PubChem (CID 67338630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).