4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid

C28H27N5O2 — CID 71463555

IUPAC4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid
SMILESCN(C)CCCn1c(-c2cn[nH]c2-c2ccccc2)nc2cc(-c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H27N5O2/c1-32(2)15-6-16-33-25-14-13-22(19-9-11-21(12-10-19)28(34)35)17-24(25)30-27(33)23-18-29-31-26(23)20-7-4-3-5-8-20/h3-5,7-14,17-18H,6,15-16H2,1-2H3,(H,29,31)(H,34,35)
InChIKeyDHPRNJGNATVQRN-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.41
Rot. Bonds8

About 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid

4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid (PubChem CID 71463555) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid
PubChem CID71463555
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid
SMILESCN(C)CCCn1c(-c2cn[nH]c2-c2ccccc2)nc2cc(-c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H27N5O2/c1-32(2)15-6-16-33-25-14-13-22(19-9-11-21(12-10-19)28(34)35)17-24(25)30-27(33)23-18-29-31-26(23)20-7-4-3-5-8-20/h3-5,7-14,17-18H,6,15-16H2,1-2H3,(H,29,31)(H,34,35)
InChIKeyDHPRNJGNATVQRN-UHFFFAOYSA-N
XLogP5.41
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid (CID 71463555) is 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid is CN(C)CCCn1c(-c2cn[nH]c2-c2ccccc2)nc2cc(-c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid?
The InChIKey is DHPRNJGNATVQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-32(2)15-6-16-33-25-14-13-22(19-9-11-21(12-10-19)28(34)35)17-24(25)30-27(33)23-18-29-31-26(23)20-7-4-3-5-8-20/h3-5,7-14,17-18H,6,15-16H2,1-2H3,(H,29,31)(H,34,35).
What are the key properties of 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid?
4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid has a molecular weight of 465.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(dimethylamino)propyl]-2-(5-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 71463555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).