2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one

C11H9BrN6O — CID 59603580

IUPAC2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncc1Br
InChIInChI=1S/C11H9BrN6O/c1-7-4-10(13-5-8(7)12)18-11(19)9(6-15-18)17-3-2-14-16-17/h2-6,15H,1H3
InChIKeyUFDYJEHRYNGKFP-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.21
Rot. Bonds2

About 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one

2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one (PubChem CID 59603580) has the molecular formula C11H9BrN6O and a molecular weight of 321.14 g/mol. Its IUPAC name is 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one
PubChem CID59603580
Molecular FormulaC11H9BrN6O
Molecular Weight321.14 g/mol
Exact Mass320.00
IUPAC Name2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncc1Br
InChIInChI=1S/C11H9BrN6O/c1-7-4-10(13-5-8(7)12)18-11(19)9(6-15-18)17-3-2-14-16-17/h2-6,15H,1H3
InChIKeyUFDYJEHRYNGKFP-UHFFFAOYSA-N
XLogP1.21
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one (CID 59603580) is 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one is Cc1cc(-n2[nH]cc(-n3ccnn3)c2=O)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
The InChIKey is UFDYJEHRYNGKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6O/c1-7-4-10(13-5-8(7)12)18-11(19)9(6-15-18)17-3-2-14-16-17/h2-6,15H,1H3.
What are the key properties of 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one has a molecular weight of 321.14 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methyl-2-pyridinyl)-4-(triazol-1-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 59603580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).