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

C28H19FN4O2S — CID 155512497

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESO=S(=O)(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C28H19FN4O2S/c29-21-17-15-20(16-18-21)27-24(19-32(31-27)22-9-3-1-4-10-22)28-30-25-13-7-8-14-26(25)33(28)36(34,35)23-11-5-2-6-12-23/h1-19H
InChIKeyJAXJMCDTLBWFBV-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.93
Rot. Bonds5

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

1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole (PubChem CID 155512497) has the molecular formula C28H19FN4O2S and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
PubChem CID155512497
Molecular FormulaC28H19FN4O2S
Molecular Weight494.55 g/mol
Exact Mass494.12
IUPAC Name1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESO=S(=O)(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C28H19FN4O2S/c29-21-17-15-20(16-18-21)27-24(19-32(31-27)22-9-3-1-4-10-22)28-30-25-13-7-8-14-26(25)33(28)36(34,35)23-11-5-2-6-12-23/h1-19H
InChIKeyJAXJMCDTLBWFBV-UHFFFAOYSA-N
XLogP5.93
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.93
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-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole (CID 155512497) is 1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole is O=S(=O)(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The InChIKey is JAXJMCDTLBWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O2S/c29-21-17-15-20(16-18-21)27-24(19-32(31-27)22-9-3-1-4-10-22)28-30-25-13-7-8-14-26(25)33(28)36(34,35)23-11-5-2-6-12-23/h1-19H.
What are the key properties of 1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole?
1-(benzenesulfonyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole has a molecular weight of 494.55 g/mol, XLogP of 5.93, 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-fluorophenyl)-1-phenylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 155512497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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