2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one

C12H14BrN3O — CID 66022773

IUPAC2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C12H14BrN3O/c1-12(2,3)9-6-11(17)16(15-9)10-5-4-8(13)7-14-10/h4-7,15H,1-3H3
InChIKeyZAGSHOXTYKZVLI-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.62
Rot. Bonds1

About 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one

2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one (PubChem CID 66022773) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one
PubChem CID66022773
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one
SMILESCC(C)(C)c1cc(=O)n(-c2ccc(Br)cn2)[nH]1
InChIInChI=1S/C12H14BrN3O/c1-12(2,3)9-6-11(17)16(15-9)10-5-4-8(13)7-14-10/h4-7,15H,1-3H3
InChIKeyZAGSHOXTYKZVLI-UHFFFAOYSA-N
XLogP2.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one (CID 66022773) is 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one is CC(C)(C)c1cc(=O)n(-c2ccc(Br)cn2)[nH]1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one?
The InChIKey is ZAGSHOXTYKZVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-12(2,3)9-6-11(17)16(15-9)10-5-4-8(13)7-14-10/h4-7,15H,1-3H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one?
2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one has a molecular weight of 296.17 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-tert-butyl-1H-pyrazol-3-one is sourced from PubChem (CID 66022773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).