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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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).