4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one

C11H18BrN3O3 — CID 106192580

IUPAC4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCOCC(CO)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O3/c1-7(2)15-11(17)10(12)9(4-13-15)14-8(5-16)6-18-3/h4,7-8,14,16H,5-6H2,1-3H3
InChIKeyZWMVQHBDMKLIFZ-UHFFFAOYSA-N
MW320.19 g/mol
LogP1.01
Rot. Bonds6

About 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106192580) has the molecular formula C11H18BrN3O3 and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID106192580
Molecular FormulaC11H18BrN3O3
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCOCC(CO)Nc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O3/c1-7(2)15-11(17)10(12)9(4-13-15)14-8(5-16)6-18-3/h4,7-8,14,16H,5-6H2,1-3H3
InChIKeyZWMVQHBDMKLIFZ-UHFFFAOYSA-N
XLogP1.01
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one (CID 106192580) is 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one is COCC(CO)Nc1cnn(C(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is ZWMVQHBDMKLIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O3/c1-7(2)15-11(17)10(12)9(4-13-15)14-8(5-16)6-18-3/h4,7-8,14,16H,5-6H2,1-3H3.
What are the key properties of 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 320.19 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106192580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).