3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole

C14H16F2N2O2S2 — CID 2805902

IUPAC3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole
SMILESCSc1cc(C(C)(C)C)nn1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O2S2/c1-14(2,3)12-8-13(21-4)18(17-12)22(19,20)11-6-5-9(15)7-10(11)16/h5-8H,1-4H3
InChIKeyAUQLKWLKAPCEFW-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.42
Rot. Bonds3

About 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole

3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole (PubChem CID 2805902) has the molecular formula C14H16F2N2O2S2 and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole
PubChem CID2805902
Molecular FormulaC14H16F2N2O2S2
Molecular Weight346.42 g/mol
Exact Mass346.06
IUPAC Name3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole
SMILESCSc1cc(C(C)(C)C)nn1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O2S2/c1-14(2,3)12-8-13(21-4)18(17-12)22(19,20)11-6-5-9(15)7-10(11)16/h5-8H,1-4H3
InChIKeyAUQLKWLKAPCEFW-UHFFFAOYSA-N
XLogP3.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole
CID 683290
3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2808054
3-(4-Fluorophenyl)-5-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazole
CID 2808277
3-Tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole
CID 2805747
3,5-Dimethyl-1-(3-methylsulfonylphenyl)sulfonylpyrazole
CID 6459197
1-[(4-fluorophenyl)sulfonyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1184194
3,5-dimethyl-4-[(phenylsulfonyl)methyl]-1-[(trifluoromethyl)sulfonyl]-1H-pyrazole
CID 1488354
1-[3,5-Bis(trifluoromethyl)phenyl]sulfonyl-3-(4-fluorophenyl)-5-methylsulfanylpyrazole
CID 2808055
1-(3,4-Difluorophenyl)sulfonyl-3,5-dimethylpyrazole
CID 6470589
5-(Benzenesulfonyl)-1-methylsulfanyl-3-(trifluoromethyl)pyrazole
CID 57134946
5-(4-Fluorophenyl)sulfonyl-3-methyl-1-methylsulfanylpyrazole
CID 57184078
1-[(2,5-difluorophenyl)sulfonyl]-3,5-dimethyl-1H-pyrazole
CID 6470802

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole?
The IUPAC name of 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole (CID 2805902) is 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole.
What is the SMILES notation for 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole?
The canonical SMILES for 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole is CSc1cc(C(C)(C)C)nn1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole?
The InChIKey is AUQLKWLKAPCEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2S2/c1-14(2,3)12-8-13(21-4)18(17-12)22(19,20)11-6-5-9(15)7-10(11)16/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole?
3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole has a molecular weight of 346.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,4-difluorophenyl)sulfonyl-5-methylsulfanylpyrazole is sourced from PubChem (CID 2805902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).