1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole

C32H28N4O — CID 164628960

IUPAC1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2Cc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C32H28N4O/c1-22-17-23(2)19-24(18-22)20-35-30-12-8-7-11-29(30)33-32(35)28-21-36(26-9-5-4-6-10-26)34-31(28)25-13-15-27(37-3)16-14-25/h4-19,21H,20H2,1-3H3
InChIKeyISRSODQMZHPPNA-UHFFFAOYSA-N
MW484.60 g/mol
LogP7.23
Rot. Bonds6

About 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole

1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole (PubChem CID 164628960) has the molecular formula C32H28N4O and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
PubChem CID164628960
Molecular FormulaC32H28N4O
Molecular Weight484.60 g/mol
Exact Mass484.23
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2Cc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C32H28N4O/c1-22-17-23(2)19-24(18-22)20-35-30-12-8-7-11-29(30)33-32(35)28-21-36(26-9-5-4-6-10-26)34-31(28)25-13-15-27(37-3)16-14-25/h4-19,21H,20H2,1-3H3
InChIKeyISRSODQMZHPPNA-UHFFFAOYSA-N
XLogP7.23
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole (CID 164628960) is 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole is COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2Cc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The InChIKey is ISRSODQMZHPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O/c1-22-17-23(2)19-24(18-22)20-35-30-12-8-7-11-29(30)33-32(35)28-21-36(26-9-5-4-6-10-26)34-31(28)25-13-15-27(37-3)16-14-25/h4-19,21H,20H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole has a molecular weight of 484.60 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 164628960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).