1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole

C29H19F3N4O2S — CID 155552749

IUPAC1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESO=S(=O)(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C29H19F3N4O2S/c30-29(31,32)21-17-15-20(16-18-21)27-24(19-35(34-27)22-9-3-1-4-10-22)28-33-25-13-7-8-14-26(25)36(28)39(37,38)23-11-5-2-6-12-23/h1-19H
InChIKeyJBYZGHOPZCNWQC-UHFFFAOYSA-N
MW544.56 g/mol
LogP6.81
Rot. Bonds5

About 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole

1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (PubChem CID 155552749) has the molecular formula C29H19F3N4O2S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
PubChem CID155552749
Molecular FormulaC29H19F3N4O2S
Molecular Weight544.56 g/mol
Exact Mass544.12
IUPAC Name1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
SMILESO=S(=O)(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C29H19F3N4O2S/c30-29(31,32)21-17-15-20(16-18-21)27-24(19-35(34-27)22-9-3-1-4-10-22)28-33-25-13-7-8-14-26(25)36(28)39(37,38)23-11-5-2-6-12-23/h1-19H
InChIKeyJBYZGHOPZCNWQC-UHFFFAOYSA-N
XLogP6.81
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole (CID 155552749) is 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is O=S(=O)(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
The InChIKey is JBYZGHOPZCNWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O2S/c30-29(31,32)21-17-15-20(16-18-21)27-24(19-35(34-27)22-9-3-1-4-10-22)28-33-25-13-7-8-14-26(25)36(28)39(37,38)23-11-5-2-6-12-23/h1-19H.
What are the key properties of 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole?
1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole has a molecular weight of 544.56 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole is sourced from PubChem (CID 155552749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).