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

C14H11BrClN3O2S2 — CID 21255019

IUPAC3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(Cl)cc(C)nc2c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClN3O2S2/c1-8-7-11(16)19-13(17-8)12(14(18-19)22-2)23(20,21)10-5-3-9(15)4-6-10/h3-7H,1-2H3
InChIKeyRXTXAYDQMHKGIZ-UHFFFAOYSA-N
MW432.75 g/mol
LogP4.01
Rot. Bonds3

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

3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 21255019) has the molecular formula C14H11BrClN3O2S2 and a molecular weight of 432.75 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID21255019
Molecular FormulaC14H11BrClN3O2S2
Molecular Weight432.75 g/mol
Exact Mass430.92
IUPAC Name3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(Cl)cc(C)nc2c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClN3O2S2/c1-8-7-11(16)19-13(17-8)12(14(18-19)22-2)23(20,21)10-5-3-9(15)4-6-10/h3-7H,1-2H3
InChIKeyRXTXAYDQMHKGIZ-UHFFFAOYSA-N
XLogP4.01
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 21255019) is 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(Cl)cc(C)nc2c1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is RXTXAYDQMHKGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3O2S2/c1-8-7-11(16)19-13(17-8)12(14(18-19)22-2)23(20,21)10-5-3-9(15)4-6-10/h3-7H,1-2H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 432.75 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21255019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).