3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

C13H9ClFN3O2S2 — CID 53323600

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2cccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFN3O2S2/c1-21-13-11(12-16-5-2-6-18(12)17-13)22(19,20)8-3-4-10(15)9(14)7-8/h2-7H,1H3
InChIKeyCIJYPUVXZVJNIK-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.08
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 53323600) has the molecular formula C13H9ClFN3O2S2 and a molecular weight of 357.82 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID53323600
Molecular FormulaC13H9ClFN3O2S2
Molecular Weight357.82 g/mol
Exact Mass356.98
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2cccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClFN3O2S2/c1-21-13-11(12-16-5-2-6-18(12)17-13)22(19,20)8-3-4-10(15)9(14)7-8/h2-7H,1H3
InChIKeyCIJYPUVXZVJNIK-UHFFFAOYSA-N
XLogP3.08
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-Chlorophenyl)sulfonyl]-5,7-dimethyl-2-(methylsulfanyl)pyrazolo[1,5-A]pyrimidine
CID 44155994
6-(Methylsulfonyl)-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1480583
5-Methyl-2-(methylsulfanyl)-3-(phenylsulfonyl)pyrazolo[1,5-A]pyrimidine
CID 21254909
3-(3-Chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 53318268
2-(Methylthio)-3-(phenylsulfonyl)pyrazolo-[1,5-a]pyrimidine
CID 53318300
3-(3-Chloro-4-fluorophenyl)sulfonyl-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 53319627
3-(benzenesulfonyl)-N-methylpyrazolo[1,5-a]pyrimidin-2-amine
CID 53319628
3-[(3-Chlorophenyl)sulfonyl]-2-(methylsulfanyl)pyrazolo[1,5-A]pyrimidine
CID 53320927
3-(4-Chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 53322259
N-{3-[(3-Chlorophenyl)sulfonyl]pyrazolo[1,5-A]pyrimidin-2-YL}-N-methylamine
CID 53322935
3-[(4-Fluorophenyl)sulfonyl]-2-(methylsulfanyl)pyrazolo[1,5-A]pyrimidine
CID 53323599
N-{3-[(4-Fluorophenyl)sulfonyl]pyrazolo[1,5-A]pyrimidin-2-YL}-N-methylamine
CID 53323601

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 53323600) is 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is CSc1nn2cccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is CIJYPUVXZVJNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2S2/c1-21-13-11(12-16-5-2-6-18(12)17-13)22(19,20)8-3-4-10(15)9(14)7-8/h2-7H,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 357.82 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 53323600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).