3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid

C24H25BrN4O3 — CID 86267449

IUPAC3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCn1ccc(COc2ccc3nc(CC(C)(C)C(=O)O)n(Cc4ccc(Br)cc4)c3c2)n1
InChIInChI=1S/C24H25BrN4O3/c1-24(2,23(30)31)13-22-26-20-9-8-19(32-15-18-10-11-28(3)27-18)12-21(20)29(22)14-16-4-6-17(25)7-5-16/h4-12H,13-15H2,1-3H3,(H,30,31)
InChIKeyKHPJJAWLULSKSR-UHFFFAOYSA-N
MW497.39 g/mol
LogP4.81
Rot. Bonds8

About 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 86267449) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID86267449
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Name3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCn1ccc(COc2ccc3nc(CC(C)(C)C(=O)O)n(Cc4ccc(Br)cc4)c3c2)n1
InChIInChI=1S/C24H25BrN4O3/c1-24(2,23(30)31)13-22-26-20-9-8-19(32-15-18-10-11-28(3)27-18)12-21(20)29(22)14-16-4-6-17(25)7-5-16/h4-12H,13-15H2,1-3H3,(H,30,31)
InChIKeyKHPJJAWLULSKSR-UHFFFAOYSA-N
XLogP4.81
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid (CID 86267449) is 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid is Cn1ccc(COc2ccc3nc(CC(C)(C)C(=O)O)n(Cc4ccc(Br)cc4)c3c2)n1.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is KHPJJAWLULSKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-24(2,23(30)31)13-22-26-20-9-8-19(32-15-18-10-11-28(3)27-18)12-21(20)29(22)14-16-4-6-17(25)7-5-16/h4-12H,13-15H2,1-3H3,(H,30,31).
What are the key properties of 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 497.39 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 86267449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).