5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one

C9H14BrN3O2 — CID 114386278

IUPAC5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one
SMILESCC(CO)C(C)Nc1cn[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-5(4-14)6(2)12-7-3-11-13-9(15)8(7)10/h3,5-6,14H,4H2,1-2H3,(H2,12,13,15)
InChIKeyXWZXZPRGNXHWEK-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.96
Rot. Bonds4

About 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one

5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one (PubChem CID 114386278) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one
PubChem CID114386278
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one
SMILESCC(CO)C(C)Nc1cn[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O2/c1-5(4-14)6(2)12-7-3-11-13-9(15)8(7)10/h3,5-6,14H,4H2,1-2H3,(H2,12,13,15)
InChIKeyXWZXZPRGNXHWEK-UHFFFAOYSA-N
XLogP0.96
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-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 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one (CID 114386278) is 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one is CC(CO)C(C)Nc1cn[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one?
The InChIKey is XWZXZPRGNXHWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-5(4-14)6(2)12-7-3-11-13-9(15)8(7)10/h3,5-6,14H,4H2,1-2H3,(H2,12,13,15).
What are the key properties of 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one?
5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one has a molecular weight of 276.13 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one is sourced from PubChem (CID 114386278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).