3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole

C19H20N2O4S2 — CID 102142093

IUPAC3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C19H20N2O4S2/c1-13-5-9-17(10-6-13)26(22,23)19-15(3)20-21(16(19)4)27(24,25)18-11-7-14(2)8-12-18/h5-12H,1-4H3
InChIKeyGGRSCZSVNVYRQE-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.19
Rot. Bonds4

About 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole

3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole (PubChem CID 102142093) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
PubChem CID102142093
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C19H20N2O4S2/c1-13-5-9-17(10-6-13)26(22,23)19-15(3)20-21(16(19)4)27(24,25)18-11-7-14(2)8-12-18/h5-12H,1-4H3
InChIKeyGGRSCZSVNVYRQE-UHFFFAOYSA-N
XLogP3.19
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole (CID 102142093) is 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is GGRSCZSVNVYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-5-9-17(10-6-13)26(22,23)19-15(3)20-21(16(19)4)27(24,25)18-11-7-14(2)8-12-18/h5-12H,1-4H3.
What are the key properties of 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 404.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 102142093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).