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

C9H8BrN3O — CID 67513501

IUPAC2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cncc(Br)c2)C(=O)C1
InChIInChI=1S/C9H8BrN3O/c1-6-2-9(14)13(12-6)8-3-7(10)4-11-5-8/h3-5H,2H2,1H3
InChIKeyOJQMTTODMGDRBZ-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.96
Rot. Bonds1

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

2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 67513501) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one
PubChem CID67513501
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cncc(Br)c2)C(=O)C1
InChIInChI=1S/C9H8BrN3O/c1-6-2-9(14)13(12-6)8-3-7(10)4-11-5-8/h3-5H,2H2,1H3
InChIKeyOJQMTTODMGDRBZ-UHFFFAOYSA-N
XLogP1.96
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one (CID 67513501) is 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2cncc(Br)c2)C(=O)C1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is OJQMTTODMGDRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c1-6-2-9(14)13(12-6)8-3-7(10)4-11-5-8/h3-5H,2H2,1H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one?
2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 254.09 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 67513501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).