2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

C42H36N8O6 — CID 158850999

IUPAC2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESCOCn1nc(-c2ccc(-n3ccnc3)cc2)cc1-c1ccccc1C(=O)O.COCn1nc(-c2ccccc2C(=O)O)cc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/2C21H18N4O3/c1-28-14-25-20(15-6-8-16(9-7-15)24-11-10-22-13-24)12-19(23-25)17-4-2-3-5-18(17)21(26)27;1-28-14-25-20(17-4-2-3-5-18(17)21(26)27)12-19(23-25)15-6-8-16(9-7-15)24-11-10-22-13-24/h2*2-13H,14H2,1H3,(H,26,27)
InChIKeyIZLGFMJTHGNNHE-UHFFFAOYSA-N
MW748.80 g/mol
LogP7.41
Rot. Bonds12

About 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid

2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (PubChem CID 158850999) has the molecular formula C42H36N8O6 and a molecular weight of 748.80 g/mol. Its IUPAC name is 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
PubChem CID158850999
Molecular FormulaC42H36N8O6
Molecular Weight748.80 g/mol
Exact Mass748.28
IUPAC Name2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid
SMILESCOCn1nc(-c2ccc(-n3ccnc3)cc2)cc1-c1ccccc1C(=O)O.COCn1nc(-c2ccccc2C(=O)O)cc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/2C21H18N4O3/c1-28-14-25-20(15-6-8-16(9-7-15)24-11-10-22-13-24)12-19(23-25)17-4-2-3-5-18(17)21(26)27;1-28-14-25-20(17-4-2-3-5-18(17)21(26)27)12-19(23-25)15-6-8-16(9-7-15)24-11-10-22-13-24/h2*2-13H,14H2,1H3,(H,26,27)
InChIKeyIZLGFMJTHGNNHE-UHFFFAOYSA-N
XLogP7.41
TPSA164.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.80
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid with MolForge

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Related Compounds

2-[4-[[5-(1-Butylbenzimidazol-2-yl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310610
2-[4-[[2-Propyl-5-(1-propylbenzimidazol-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76328690
US10273222, Example 15
CID 90407430
2-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}benzoic acid
CID 56919152
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 138743910
Methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
CID 157104712
2-Cyclopropyl-1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
CID 157491868
2-Methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid;1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]butan-1-one
CID 157947236
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 159148670
2-ethoxy-3-[[4-[2-(3H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 159639400
2-Methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid;1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]propan-1-one
CID 160032945
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoic acid;3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 160790308

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid (CID 158850999) is 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is COCn1nc(-c2ccc(-n3ccnc3)cc2)cc1-c1ccccc1C(=O)O.COCn1nc(-c2ccccc2C(=O)O)cc1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
The InChIKey is IZLGFMJTHGNNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18N4O3/c1-28-14-25-20(15-6-8-16(9-7-15)24-11-10-22-13-24)12-19(23-25)17-4-2-3-5-18(17)21(26)27;1-28-14-25-20(17-4-2-3-5-18(17)21(26)27)12-19(23-25)15-6-8-16(9-7-15)24-11-10-22-13-24/h2*2-13H,14H2,1H3,(H,26,27).
What are the key properties of 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid?
2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid has a molecular weight of 748.80 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-5-yl]benzoic acid;2-[5-(4-imidazol-1-ylphenyl)-1-(methoxymethyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 158850999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).