4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole

C17H14ClFN2O2S2 — CID 1191533

IUPAC4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFN2O2S2/c1-11-17(24-15-7-3-13(18)4-8-15)12(2)21(20-11)25(22,23)16-9-5-14(19)6-10-16/h3-10H,1-2H3
InChIKeyYPMURMUFLYONJX-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.68
Rot. Bonds4

About 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole

4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 1191533) has the molecular formula C17H14ClFN2O2S2 and a molecular weight of 396.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID1191533
Molecular FormulaC17H14ClFN2O2S2
Molecular Weight396.90 g/mol
Exact Mass396.02
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClFN2O2S2/c1-11-17(24-15-7-3-13(18)4-8-15)12(2)21(20-11)25(22,23)16-9-5-14(19)6-10-16/h3-10H,1-2H3
InChIKeyYPMURMUFLYONJX-UHFFFAOYSA-N
XLogP4.68
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole (CID 1191533) is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole is Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is YPMURMUFLYONJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S2/c1-11-17(24-15-7-3-13(18)4-8-15)12(2)21(20-11)25(22,23)16-9-5-14(19)6-10-16/h3-10H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole?
4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 396.90 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 1191533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).