3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole

C18H18N2O2S2 — CID 984684

IUPAC3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C18H18N2O2S2/c1-13-9-11-17(12-10-13)24(21,22)20-15(3)18(14(2)19-20)23-16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyASYUOWXLLTWJQK-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.20
Rot. Bonds4

About 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole

3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole (PubChem CID 984684) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole
PubChem CID984684
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole
SMILESCc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C18H18N2O2S2/c1-13-9-11-17(12-10-13)24(21,22)20-15(3)18(14(2)19-20)23-16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyASYUOWXLLTWJQK-UHFFFAOYSA-N
XLogP4.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole?
The IUPAC name of 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole (CID 984684) is 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole is Cc1ccc(S(=O)(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1.
What is the InChIKey of 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole?
The InChIKey is ASYUOWXLLTWJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-13-9-11-17(12-10-13)24(21,22)20-15(3)18(14(2)19-20)23-16-7-5-4-6-8-16/h4-12H,1-3H3.
What are the key properties of 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole?
3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole has a molecular weight of 358.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrazole is sourced from PubChem (CID 984684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).