3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole

C22H20N2O2S — CID 12581132

IUPAC3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H20N2O2S/c1-27(25,26)20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)23-24(22)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3
InChIKeyXSYGBUPIFYBVBL-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.45
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole

3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole (PubChem CID 12581132) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
PubChem CID12581132
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole
SMILESCS(=O)(=O)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C22H20N2O2S/c1-27(25,26)20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)23-24(22)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3
InChIKeyXSYGBUPIFYBVBL-UHFFFAOYSA-N
XLogP4.45
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole (CID 12581132) is 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole is CS(=O)(=O)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole?
The InChIKey is XSYGBUPIFYBVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-27(25,26)20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)23-24(22)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole?
3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole has a molecular weight of 376.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2,5-diphenyl-3,4-dihydropyrazole is sourced from PubChem (CID 12581132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).