6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole

C22H15BrN4 — CID 122189071

IUPAC6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole
SMILESBrc1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H15BrN4/c23-16-11-12-19-20(13-16)25-22(24-19)18-14-27(17-9-5-2-6-10-17)26-21(18)15-7-3-1-4-8-15/h1-14H,(H,24,25)
InChIKeyWLADWNNECCTTIC-UHFFFAOYSA-N
MW415.29 g/mol
LogP5.85
Rot. Bonds3

About 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole

6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole (PubChem CID 122189071) has the molecular formula C22H15BrN4 and a molecular weight of 415.29 g/mol. Its IUPAC name is 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole
PubChem CID122189071
Molecular FormulaC22H15BrN4
Molecular Weight415.29 g/mol
Exact Mass414.05
IUPAC Name6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole
SMILESBrc1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H15BrN4/c23-16-11-12-19-20(13-16)25-22(24-19)18-14-27(17-9-5-2-6-10-17)26-21(18)15-7-3-1-4-8-15/h1-14H,(H,24,25)
InChIKeyWLADWNNECCTTIC-UHFFFAOYSA-N
XLogP5.85
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole?
The IUPAC name of 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole (CID 122189071) is 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole is Brc1ccc2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)[nH]c2c1.
What is the InChIKey of 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole?
The InChIKey is WLADWNNECCTTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4/c23-16-11-12-19-20(13-16)25-22(24-19)18-14-27(17-9-5-2-6-10-17)26-21(18)15-7-3-1-4-8-15/h1-14H,(H,24,25).
What are the key properties of 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole?
6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole has a molecular weight of 415.29 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1,3-diphenylpyrazol-4-yl)-1H-benzimidazole is sourced from PubChem (CID 122189071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).