About 3-bromo-2H-pyrazolo[3,4-b]pyrazine
3-bromo-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 12913749) has the molecular formula C5H3BrN4
and a molecular weight of 199.01 g/mol. Its IUPAC name is 3-bromo-2H-pyrazolo[3,4-b]pyrazine.
Molecular Properties
| Compound Name | 3-bromo-2H-pyrazolo[3,4-b]pyrazine |
|---|
| PubChem CID | 12913749 |
|---|
| Molecular Formula | C5H3BrN4 |
|---|
| Molecular Weight | 199.01 g/mol |
|---|
| Exact Mass | 197.95 |
|---|
| IUPAC Name | 3-bromo-2H-pyrazolo[3,4-b]pyrazine |
|---|
| SMILES | Brc1[nH]nc2nccnc12 |
|---|
| InChI | InChI=1S/C5H3BrN4/c6-4-3-5(10-9-4)8-2-1-7-3/h1-2H,(H,8,9,10) |
|---|
| InChIKey | TVXWHRBXOWQEJD-UHFFFAOYSA-N |
|---|
| XLogP | 1.12 |
|---|
| TPSA | 54.46 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 199.01 |
| LogP ≤ 5 | 1.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-2H-pyrazolo[3,4-b]pyrazine?
The IUPAC name of 3-bromo-2H-pyrazolo[3,4-b]pyrazine (CID 12913749) is 3-bromo-2H-pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 3-bromo-2H-pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 3-bromo-2H-pyrazolo[3,4-b]pyrazine is Brc1[nH]nc2nccnc12.
What is the InChIKey of 3-bromo-2H-pyrazolo[3,4-b]pyrazine?
The InChIKey is TVXWHRBXOWQEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4/c6-4-3-5(10-9-4)8-2-1-7-3/h1-2H,(H,8,9,10).
What are the key properties of 3-bromo-2H-pyrazolo[3,4-b]pyrazine?
3-bromo-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 199.01 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 12913749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).