5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole

C13H8BrN5S — CID 167813902

IUPAC5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole
SMILESBrc1ccc2c(cnn2Cc2ccc3nsnc3c2)n1
InChIInChI=1S/C13H8BrN5S/c14-13-4-3-12-11(16-13)6-15-19(12)7-8-1-2-9-10(5-8)18-20-17-9/h1-6H,7H2
InChIKeyHGCISHIAQZOPJQ-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.25
Rot. Bonds2

About 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole

5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole (PubChem CID 167813902) has the molecular formula C13H8BrN5S and a molecular weight of 346.21 g/mol. Its IUPAC name is 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole
PubChem CID167813902
Molecular FormulaC13H8BrN5S
Molecular Weight346.21 g/mol
Exact Mass344.97
IUPAC Name5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole
SMILESBrc1ccc2c(cnn2Cc2ccc3nsnc3c2)n1
InChIInChI=1S/C13H8BrN5S/c14-13-4-3-12-11(16-13)6-15-19(12)7-8-1-2-9-10(5-8)18-20-17-9/h1-6H,7H2
InChIKeyHGCISHIAQZOPJQ-UHFFFAOYSA-N
XLogP3.25
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole (CID 167813902) is 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole is Brc1ccc2c(cnn2Cc2ccc3nsnc3c2)n1.
What is the InChIKey of 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole?
The InChIKey is HGCISHIAQZOPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN5S/c14-13-4-3-12-11(16-13)6-15-19(12)7-8-1-2-9-10(5-8)18-20-17-9/h1-6H,7H2.
What are the key properties of 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole?
5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole has a molecular weight of 346.21 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromopyrazolo[4,5-b]pyridin-1-yl)methyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 167813902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).