4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole

C27H19BrN2O2S — CID 15359160

IUPAC4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole
SMILESO=S(=O)(c1ccc(Br)cc1)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H19BrN2O2S/c28-22-16-18-24(19-17-22)33(31,32)27-25(20-10-4-1-5-11-20)29-30(23-14-8-3-9-15-23)26(27)21-12-6-2-7-13-21/h1-19H
InChIKeyOYOFITBAICPILG-UHFFFAOYSA-N
MW515.43 g/mol
LogP6.80
Rot. Bonds5

About 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole

4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole (PubChem CID 15359160) has the molecular formula C27H19BrN2O2S and a molecular weight of 515.43 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole
PubChem CID15359160
Molecular FormulaC27H19BrN2O2S
Molecular Weight515.43 g/mol
Exact Mass514.04
IUPAC Name4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole
SMILESO=S(=O)(c1ccc(Br)cc1)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H19BrN2O2S/c28-22-16-18-24(19-17-22)33(31,32)27-25(20-10-4-1-5-11-20)29-30(23-14-8-3-9-15-23)26(27)21-12-6-2-7-13-21/h1-19H
InChIKeyOYOFITBAICPILG-UHFFFAOYSA-N
XLogP6.80
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole (CID 15359160) is 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole is O=S(=O)(c1ccc(Br)cc1)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole?
The InChIKey is OYOFITBAICPILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O2S/c28-22-16-18-24(19-17-22)33(31,32)27-25(20-10-4-1-5-11-20)29-30(23-14-8-3-9-15-23)26(27)21-12-6-2-7-13-21/h1-19H.
What are the key properties of 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole?
4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole has a molecular weight of 515.43 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole is sourced from PubChem (CID 15359160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).