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

C28H18FN5O4S — CID 155560001

IUPAC2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H18FN5O4S/c29-20-12-10-19(11-13-20)27-24(18-32(31-27)21-6-2-1-3-7-21)28-30-25-8-4-5-9-26(25)33(28)39(37,38)23-16-14-22(15-17-23)34(35)36/h1-18H
InChIKeyAAKMKWHBWPXGOU-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.84
Rot. Bonds6

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

2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole (PubChem CID 155560001) has the molecular formula C28H18FN5O4S and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole
PubChem CID155560001
Molecular FormulaC28H18FN5O4S
Molecular Weight539.55 g/mol
Exact Mass539.11
IUPAC Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H18FN5O4S/c29-20-12-10-19(11-13-20)27-24(18-32(31-27)21-6-2-1-3-7-21)28-30-25-8-4-5-9-26(25)33(28)39(37,38)23-16-14-22(15-17-23)34(35)36/h1-18H
InChIKeyAAKMKWHBWPXGOU-UHFFFAOYSA-N
XLogP5.84
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole (CID 155560001) is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole is O=[N+]([O-])c1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole?
The InChIKey is AAKMKWHBWPXGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5O4S/c29-20-12-10-19(11-13-20)27-24(18-32(31-27)21-6-2-1-3-7-21)28-30-25-8-4-5-9-26(25)33(28)39(37,38)23-16-14-22(15-17-23)34(35)36/h1-18H.
What are the key properties of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole?
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole has a molecular weight of 539.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)sulfonylbenzimidazole is sourced from PubChem (CID 155560001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).