5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole

C26H26N2O2S — CID 139090842

IUPAC5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole
SMILESCCCCc1c(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C26H26N2O2S/c1-3-4-15-24-26(31(29,30)23-18-16-20(2)17-19-23)25(21-11-7-5-8-12-21)27-28(24)22-13-9-6-10-14-22/h5-14,16-19H,3-4,15H2,1-2H3
InChIKeyGFSHCSOAQGCKQM-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.02
Rot. Bonds7

About 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole

5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole (PubChem CID 139090842) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole.

Molecular Properties

Compound Name5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole
PubChem CID139090842
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole
SMILESCCCCc1c(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C26H26N2O2S/c1-3-4-15-24-26(31(29,30)23-18-16-20(2)17-19-23)25(21-11-7-5-8-12-21)27-28(24)22-13-9-6-10-14-22/h5-14,16-19H,3-4,15H2,1-2H3
InChIKeyGFSHCSOAQGCKQM-UHFFFAOYSA-N
XLogP6.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole?
The IUPAC name of 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole (CID 139090842) is 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole.
What is the SMILES notation for 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole?
The canonical SMILES for 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole is CCCCc1c(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole?
The InChIKey is GFSHCSOAQGCKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-3-4-15-24-26(31(29,30)23-18-16-20(2)17-19-23)25(21-11-7-5-8-12-21)27-28(24)22-13-9-6-10-14-22/h5-14,16-19H,3-4,15H2,1-2H3.
What are the key properties of 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole?
5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole has a molecular weight of 430.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-methylphenyl)sulfonyl-1,3-diphenylpyrazole is sourced from PubChem (CID 139090842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).