3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

C14H11ClFN3O2S2 — CID 53318268

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)ccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O2S2/c1-8-5-6-17-13-12(14(22-2)18-19(8)13)23(20,21)9-3-4-11(16)10(15)7-9/h3-7H,1-2H3
InChIKeyLYPYSDSVJRKEDT-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.38
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 53318268) has the molecular formula C14H11ClFN3O2S2 and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID53318268
Molecular FormulaC14H11ClFN3O2S2
Molecular Weight371.85 g/mol
Exact Mass371.00
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)ccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O2S2/c1-8-5-6-17-13-12(14(22-2)18-19(8)13)23(20,21)9-3-4-11(16)10(15)7-9/h3-7H,1-2H3
InChIKeyLYPYSDSVJRKEDT-UHFFFAOYSA-N
XLogP3.38
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 53318268) is 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(C)ccnc2c1S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is LYPYSDSVJRKEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S2/c1-8-5-6-17-13-12(14(22-2)18-19(8)13)23(20,21)9-3-4-11(16)10(15)7-9/h3-7H,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(3-chloro-4-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 371.85 g/mol, XLogP of 3.38, 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-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 53318268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).