4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one

C12H18BrN3O2 — CID 114439973

IUPAC4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(CO)C(C)C)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-4-5-16-12(18)11(13)9(6-14-16)15-10(7-17)8(2)3/h4,6,8,10,15,17H,1,5,7H2,2-3H3
InChIKeyXHDLFZDBTYDLDR-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.62
Rot. Bonds6

About 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114439973) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114439973
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC(CO)C(C)C)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-4-5-16-12(18)11(13)9(6-14-16)15-10(7-17)8(2)3/h4,6,8,10,15,17H,1,5,7H2,2-3H3
InChIKeyXHDLFZDBTYDLDR-UHFFFAOYSA-N
XLogP1.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
CID 114986022
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
CID 114441577
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one (CID 114439973) is 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC(CO)C(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is XHDLFZDBTYDLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-4-5-16-12(18)11(13)9(6-14-16)15-10(7-17)8(2)3/h4,6,8,10,15,17H,1,5,7H2,2-3H3.
What are the key properties of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 316.20 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114439973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).