1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole

C12H13ClN2O2S2 — CID 2821984

IUPAC1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole
SMILESCSC(C)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN2O2S2/c1-9(18-2)12-7-8-15(14-12)19(16,17)11-5-3-10(13)4-6-11/h3-9H,1-2H3
InChIKeyIBHQCLDWHKQRKS-UHFFFAOYSA-N
MW316.84 g/mol
LogP3.20
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole

1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole (PubChem CID 2821984) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole
PubChem CID2821984
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole
SMILESCSC(C)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN2O2S2/c1-9(18-2)12-7-8-15(14-12)19(16,17)11-5-3-10(13)4-6-11/h3-9H,1-2H3
InChIKeyIBHQCLDWHKQRKS-UHFFFAOYSA-N
XLogP3.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole (CID 2821984) is 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole is CSC(C)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole?
The InChIKey is IBHQCLDWHKQRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-9(18-2)12-7-8-15(14-12)19(16,17)11-5-3-10(13)4-6-11/h3-9H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole?
1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole has a molecular weight of 316.84 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-(1-methylsulfanylethyl)pyrazole is sourced from PubChem (CID 2821984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).