2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine

C15H12BrClN4S — CID 164745661

IUPAC2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine
SMILESCCn1cc(-c2cccc(Sc3cnc(Br)cn3)c2Cl)cn1
InChIInChI=1S/C15H12BrClN4S/c1-2-21-9-10(6-20-21)11-4-3-5-12(15(11)17)22-14-8-18-13(16)7-19-14/h3-9H,2H2,1H3
InChIKeyHBTZTFALQQLVON-UHFFFAOYSA-N
MW395.71 g/mol
LogP4.93
Rot. Bonds4

About 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine

2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine (PubChem CID 164745661) has the molecular formula C15H12BrClN4S and a molecular weight of 395.71 g/mol. Its IUPAC name is 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine.

Molecular Properties

Compound Name2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine
PubChem CID164745661
Molecular FormulaC15H12BrClN4S
Molecular Weight395.71 g/mol
Exact Mass393.97
IUPAC Name2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine
SMILESCCn1cc(-c2cccc(Sc3cnc(Br)cn3)c2Cl)cn1
InChIInChI=1S/C15H12BrClN4S/c1-2-21-9-10(6-20-21)11-4-3-5-12(15(11)17)22-14-8-18-13(16)7-19-14/h3-9H,2H2,1H3
InChIKeyHBTZTFALQQLVON-UHFFFAOYSA-N
XLogP4.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine?
The IUPAC name of 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine (CID 164745661) is 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine.
What is the SMILES notation for 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine?
The canonical SMILES for 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine is CCn1cc(-c2cccc(Sc3cnc(Br)cn3)c2Cl)cn1.
What is the InChIKey of 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine?
The InChIKey is HBTZTFALQQLVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4S/c1-2-21-9-10(6-20-21)11-4-3-5-12(15(11)17)22-14-8-18-13(16)7-19-14/h3-9H,2H2,1H3.
What are the key properties of 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine?
2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine has a molecular weight of 395.71 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazine is sourced from PubChem (CID 164745661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).