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

C8H12BrN3O2 — CID 114386142

IUPAC5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one
SMILESCC(CO)CNc1cn[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-5(4-13)2-10-6-3-11-12-8(14)7(6)9/h3,5,13H,2,4H2,1H3,(H2,10,12,14)
InChIKeyUIVMYIOCGPCNFF-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.57
Rot. Bonds4

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

5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one (PubChem CID 114386142) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one
PubChem CID114386142
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one
SMILESCC(CO)CNc1cn[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-5(4-13)2-10-6-3-11-12-8(14)7(6)9/h3,5,13H,2,4H2,1H3,(H2,10,12,14)
InChIKeyUIVMYIOCGPCNFF-UHFFFAOYSA-N
XLogP0.57
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(2,3-dimethylbutylamino)-1H-pyridazin-6-one
CID 114386132
5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one
CID 114386278
methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate
CID 114385913
5-bromo-4-(5-hydroxypentylamino)-1H-pyridazin-6-one
CID 107318148
5-bromo-4-(pentan-2-ylamino)-1H-pyridazin-6-one
CID 115577041
5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyridazin-6-one
CID 115576956
N-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]ethyl]methanesulfonamide
CID 114385927
N-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]ethyl]-4-methylbenzamide
CID 114385948
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-N-propylpropanamide
CID 115577016
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide
CID 106346090
5-bromo-4-(4-ethylsulfanylbutan-2-ylamino)-1H-pyridazin-6-one
CID 114386315
3-[(3-bromo-4-pyridinyl)amino]-2-methylpropan-1-ol
CID 104777110

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one (CID 114386142) is 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one is CC(CO)CNc1cn[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one?
The InChIKey is UIVMYIOCGPCNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-5(4-13)2-10-6-3-11-12-8(14)7(6)9/h3,5,13H,2,4H2,1H3,(H2,10,12,14).
What are the key properties of 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one?
5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one has a molecular weight of 262.11 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyridazin-6-one is sourced from PubChem (CID 114386142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).