1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole

C29H22N4O2S — CID 155553969

IUPAC1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H22N4O2S/c1-21-16-18-22(19-17-21)28-25(20-32(31-28)23-10-4-2-5-11-23)29-30-26-14-8-9-15-27(26)33(29)36(34,35)24-12-6-3-7-13-24/h2-20H,1H3
InChIKeyYISKKJAKCVTFPM-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.10
Rot. Bonds5

About 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole

1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole (PubChem CID 155553969) has the molecular formula C29H22N4O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole
PubChem CID155553969
Molecular FormulaC29H22N4O2S
Molecular Weight490.59 g/mol
Exact Mass490.15
IUPAC Name1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H22N4O2S/c1-21-16-18-22(19-17-21)28-25(20-32(31-28)23-10-4-2-5-11-23)29-30-26-14-8-9-15-27(26)33(29)36(34,35)24-12-6-3-7-13-24/h2-20H,1H3
InChIKeyYISKKJAKCVTFPM-UHFFFAOYSA-N
XLogP6.10
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole (CID 155553969) is 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole is Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The InChIKey is YISKKJAKCVTFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2S/c1-21-16-18-22(19-17-21)28-25(20-32(31-28)23-10-4-2-5-11-23)29-30-26-14-8-9-15-27(26)33(29)36(34,35)24-12-6-3-7-13-24/h2-20H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole has a molecular weight of 490.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 155553969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).