6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C10H9BrN6O — CID 66281485

IUPAC6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1nn(-c2ccc3n[nH]c(=O)n3n2)c(C)c1Br
InChIInChI=1S/C10H9BrN6O/c1-5-9(11)6(2)16(14-5)8-4-3-7-12-13-10(18)17(7)15-8/h3-4H,1-2H3,(H,13,18)
InChIKeyCXPDBOZZPHXOIP-UHFFFAOYSA-N
MW309.13 g/mol
LogP0.98
Rot. Bonds1

About 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66281485) has the molecular formula C10H9BrN6O and a molecular weight of 309.13 g/mol. Its IUPAC name is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66281485
Molecular FormulaC10H9BrN6O
Molecular Weight309.13 g/mol
Exact Mass308.00
IUPAC Name6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1nn(-c2ccc3n[nH]c(=O)n3n2)c(C)c1Br
InChIInChI=1S/C10H9BrN6O/c1-5-9(11)6(2)16(14-5)8-4-3-7-12-13-10(18)17(7)15-8/h3-4H,1-2H3,(H,13,18)
InChIKeyCXPDBOZZPHXOIP-UHFFFAOYSA-N
XLogP0.98
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66281485) is 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1nn(-c2ccc3n[nH]c(=O)n3n2)c(C)c1Br.
What is the InChIKey of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is CXPDBOZZPHXOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN6O/c1-5-9(11)6(2)16(14-5)8-4-3-7-12-13-10(18)17(7)15-8/h3-4H,1-2H3,(H,13,18).
What are the key properties of 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 309.13 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66281485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).