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

C29H21FN4O3S — CID 155550646

IUPAC2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole
SMILESCOc1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C29H21FN4O3S/c1-37-23-15-17-24(18-16-23)38(35,36)34-27-10-6-5-9-26(27)31-29(34)25-19-33(22-7-3-2-4-8-22)32-28(25)20-11-13-21(30)14-12-20/h2-19H,1H3
InChIKeyWVRGUEVRFLWSLL-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.94
Rot. Bonds6

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

2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole (PubChem CID 155550646) has the molecular formula C29H21FN4O3S and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole
PubChem CID155550646
Molecular FormulaC29H21FN4O3S
Molecular Weight524.58 g/mol
Exact Mass524.13
IUPAC Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole
SMILESCOc1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C29H21FN4O3S/c1-37-23-15-17-24(18-16-23)38(35,36)34-27-10-6-5-9-26(27)31-29(34)25-19-33(22-7-3-2-4-8-22)32-28(25)20-11-13-21(30)14-12-20/h2-19H,1H3
InChIKeyWVRGUEVRFLWSLL-UHFFFAOYSA-N
XLogP5.94
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole (CID 155550646) is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole is COc1ccc(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-methoxyphenyl)sulfonylbenzimidazole?
The InChIKey is WVRGUEVRFLWSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O3S/c1-37-23-15-17-24(18-16-23)38(35,36)34-27-10-6-5-9-26(27)31-29(34)25-19-33(22-7-3-2-4-8-22)32-28(25)20-11-13-21(30)14-12-20/h2-19H,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole?
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole has a molecular weight of 524.58 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-methoxyphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 155550646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).