3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole

C14H17ClN2O2S2 — CID 2805747

IUPAC3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole
SMILESCSc1cc(C(C)(C)C)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2S2/c1-14(2,3)12-9-13(20-4)17(16-12)21(18,19)11-7-5-10(15)6-8-11/h5-9H,1-4H3
InChIKeyPPYFCOYOIOVYSV-UHFFFAOYSA-N
MW344.89 g/mol
LogP3.79
Rot. Bonds3

About 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole

3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole (PubChem CID 2805747) has the molecular formula C14H17ClN2O2S2 and a molecular weight of 344.89 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole
PubChem CID2805747
Molecular FormulaC14H17ClN2O2S2
Molecular Weight344.89 g/mol
Exact Mass344.04
IUPAC Name3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole
SMILESCSc1cc(C(C)(C)C)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2S2/c1-14(2,3)12-9-13(20-4)17(16-12)21(18,19)11-7-5-10(15)6-8-11/h5-9H,1-4H3
InChIKeyPPYFCOYOIOVYSV-UHFFFAOYSA-N
XLogP3.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.79
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-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole?
The IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole (CID 2805747) is 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole.
What is the SMILES notation for 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole?
The canonical SMILES for 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole is CSc1cc(C(C)(C)C)nn1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole?
The InChIKey is PPYFCOYOIOVYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S2/c1-14(2,3)12-9-13(20-4)17(16-12)21(18,19)11-7-5-10(15)6-8-11/h5-9H,1-4H3.
What are the key properties of 3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole?
3-tert-butyl-1-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole has a molecular weight of 344.89 g/mol, XLogP of 3.79, 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-(4-chlorophenyl)sulfonyl-5-methylsulfanylpyrazole is sourced from PubChem (CID 2805747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).