4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid

C29H23ClN6O2 — CID 56947178

IUPAC4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2cccc(Cl)c2)n3CCCn2ccnc2)cc1
InChIInChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)
InChIKeyLGXPZODGTPYYBU-UHFFFAOYSA-N
MW523.00 g/mol
LogP6.40
Rot. Bonds8

About 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid

4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid (PubChem CID 56947178) has the molecular formula C29H23ClN6O2 and a molecular weight of 523.00 g/mol. Its IUPAC name is 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid
PubChem CID56947178
Molecular FormulaC29H23ClN6O2
Molecular Weight523.00 g/mol
Exact Mass522.16
IUPAC Name4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2cccc(Cl)c2)n3CCCn2ccnc2)cc1
InChIInChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)
InChIKeyLGXPZODGTPYYBU-UHFFFAOYSA-N
XLogP6.40
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
4-[1-[3-(dimethylamino)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463556
4-[1-(3-imidazol-1-ylpropyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463557
Benzimidazole Inhibitor, 6
CID 71463559
2-[4-[[2-Propyl-5-(1-propylbenzimidazol-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76328690
2-[4-(1-benzylpyrazol-4-yl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073798
US10196354, Example 21C
CID 73295761
US10196354, Example 22F
CID 73296101
4-[1-[3-(dimethylamino)propyl]-2-(3-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid
CID 71463555
US10196354, Example 22B
CID 90039191
US10351558, Example 100
CID 122503725
1-Cyclohexyl-2-(3-phenyl-1H-pyrazol-4-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44387082

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid (CID 56947178) is 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)nc(-c2cn[nH]c2-c2cccc(Cl)c2)n3CCCn2ccnc2)cc1.
What is the InChIKey of 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid?
The InChIKey is LGXPZODGTPYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38).
What are the key properties of 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid?
4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid has a molecular weight of 523.00 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 56947178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).