5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole

C26H22N4O4S2 — CID 118529599

IUPAC5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(S(C)(=O)=O)cc5)[nH]n4)c3)n[nH]2)cc1
InChIInChI=1S/C26H22N4O4S2/c1-35(31,32)21-10-6-17(7-11-21)23-15-25(29-27-23)19-4-3-5-20(14-19)26-16-24(28-30-26)18-8-12-22(13-9-18)36(2,33)34/h3-16H,1-2H3,(H,27,29)(H,28,30)
InChIKeyAXOFQOAKAFQKOK-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.61
Rot. Bonds6

About 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole

5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole (PubChem CID 118529599) has the molecular formula C26H22N4O4S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
PubChem CID118529599
Molecular FormulaC26H22N4O4S2
Molecular Weight518.62 g/mol
Exact Mass518.11
IUPAC Name5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(S(C)(=O)=O)cc5)[nH]n4)c3)n[nH]2)cc1
InChIInChI=1S/C26H22N4O4S2/c1-35(31,32)21-10-6-17(7-11-21)23-15-25(29-27-23)19-4-3-5-20(14-19)26-16-24(28-30-26)18-8-12-22(13-9-18)36(2,33)34/h3-16H,1-2H3,(H,27,29)(H,28,30)
InChIKeyAXOFQOAKAFQKOK-UHFFFAOYSA-N
XLogP4.61
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole (CID 118529599) is 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole is CS(=O)(=O)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(S(C)(=O)=O)cc5)[nH]n4)c3)n[nH]2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
The InChIKey is AXOFQOAKAFQKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S2/c1-35(31,32)21-10-6-17(7-11-21)23-15-25(29-27-23)19-4-3-5-20(14-19)26-16-24(28-30-26)18-8-12-22(13-9-18)36(2,33)34/h3-16H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole?
5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole has a molecular weight of 518.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3-[3-[5-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole is sourced from PubChem (CID 118529599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).