2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine

C13H10BrN3S — CID 45498910

IUPAC2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine
SMILESCSc1nccn2nc(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C13H10BrN3S/c1-18-13-12-8-11(16-17(12)7-6-15-13)9-2-4-10(14)5-3-9/h2-8H,1H3
InChIKeyZFKOOZHAYAPYLU-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.88
Rot. Bonds2

About 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine

2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine (PubChem CID 45498910) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine
PubChem CID45498910
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine
SMILESCSc1nccn2nc(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C13H10BrN3S/c1-18-13-12-8-11(16-17(12)7-6-15-13)9-2-4-10(14)5-3-9/h2-8H,1H3
InChIKeyZFKOOZHAYAPYLU-UHFFFAOYSA-N
XLogP3.88
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine (CID 45498910) is 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine is CSc1nccn2nc(-c3ccc(Br)cc3)cc12.
What is the InChIKey of 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine?
The InChIKey is ZFKOOZHAYAPYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c1-18-13-12-8-11(16-17(12)7-6-15-13)9-2-4-10(14)5-3-9/h2-8H,1H3.
What are the key properties of 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine?
2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine has a molecular weight of 320.22 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-methylsulfanylpyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 45498910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).