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

C30H24N4O2S — CID 155515132

IUPAC2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24N4O2S/c1-21-12-16-23(17-13-21)29-26(20-33(32-29)24-8-4-3-5-9-24)30-31-27-10-6-7-11-28(27)34(30)37(35,36)25-18-14-22(2)15-19-25/h3-20H,1-2H3
InChIKeyITGGKMLLLZYUSB-UHFFFAOYSA-N
MW504.62 g/mol
LogP6.41
Rot. Bonds5

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

2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole (PubChem CID 155515132) has the molecular formula C30H24N4O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole
PubChem CID155515132
Molecular FormulaC30H24N4O2S
Molecular Weight504.62 g/mol
Exact Mass504.16
IUPAC Name2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24N4O2S/c1-21-12-16-23(17-13-21)29-26(20-33(32-29)24-8-4-3-5-9-24)30-31-27-10-6-7-11-28(27)34(30)37(35,36)25-18-14-22(2)15-19-25/h3-20H,1-2H3
InChIKeyITGGKMLLLZYUSB-UHFFFAOYSA-N
XLogP6.41
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole?
The IUPAC name of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole (CID 155515132) is 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole is Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole?
The InChIKey is ITGGKMLLLZYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2S/c1-21-12-16-23(17-13-21)29-26(20-33(32-29)24-8-4-3-5-9-24)30-31-27-10-6-7-11-28(27)34(30)37(35,36)25-18-14-22(2)15-19-25/h3-20H,1-2H3.
What are the key properties of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole?
2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole has a molecular weight of 504.62 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 155515132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).