4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one

C6H9BrN2O — CID 70851790

IUPAC4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one
SMILESCCn1[nH]c(=O)c(Br)c1C
InChIInChI=1S/C6H9BrN2O/c1-3-9-4(2)5(7)6(10)8-9/h3H2,1-2H3,(H,8,10)
InChIKeyYURNPGACWJZKGY-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.27
Rot. Bonds1

About 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one

4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one (PubChem CID 70851790) has the molecular formula C6H9BrN2O and a molecular weight of 205.05 g/mol. Its IUPAC name is 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one
PubChem CID70851790
Molecular FormulaC6H9BrN2O
Molecular Weight205.05 g/mol
Exact Mass203.99
IUPAC Name4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one
SMILESCCn1[nH]c(=O)c(Br)c1C
InChIInChI=1S/C6H9BrN2O/c1-3-9-4(2)5(7)6(10)8-9/h3H2,1-2H3,(H,8,10)
InChIKeyYURNPGACWJZKGY-UHFFFAOYSA-N
XLogP1.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one (CID 70851790) is 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one is CCn1[nH]c(=O)c(Br)c1C.
What is the InChIKey of 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one?
The InChIKey is YURNPGACWJZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O/c1-3-9-4(2)5(7)6(10)8-9/h3H2,1-2H3,(H,8,10).
What are the key properties of 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one?
4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one has a molecular weight of 205.05 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 70851790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).