2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide

C14H21BrN4O2 — CID 114441577

IUPAC2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
SMILESC=CCn1ncc(NC(C)C(=O)N(CC)CC)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O2/c1-5-8-19-14(21)12(15)11(9-16-19)17-10(4)13(20)18(6-2)7-3/h5,9-10,17H,1,6-8H2,2-4H3
InChIKeyGPQKMNNWYUUSHY-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.86
Rot. Bonds7

About 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide

2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide (PubChem CID 114441577) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
PubChem CID114441577
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide
SMILESC=CCn1ncc(NC(C)C(=O)N(CC)CC)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O2/c1-5-8-19-14(21)12(15)11(9-16-19)17-10(4)13(20)18(6-2)7-3/h5,9-10,17H,1,6-8H2,2-4H3
InChIKeyGPQKMNNWYUUSHY-UHFFFAOYSA-N
XLogP1.86
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]propanoate
CID 114435733
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-enylpyridazin-3-one
CID 114440974
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365
4-bromo-5-(1-methoxypropan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114432108
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
4-bromo-2-prop-2-enyl-5-[1-(1H-pyrazol-4-yl)ethylamino]pyridazin-3-one
CID 106214190
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide?
The IUPAC name of 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide (CID 114441577) is 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide?
The canonical SMILES for 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide is C=CCn1ncc(NC(C)C(=O)N(CC)CC)c(Br)c1=O.
What is the InChIKey of 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide?
The InChIKey is GPQKMNNWYUUSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-5-8-19-14(21)12(15)11(9-16-19)17-10(4)13(20)18(6-2)7-3/h5,9-10,17H,1,6-8H2,2-4H3.
What are the key properties of 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide?
2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide has a molecular weight of 357.25 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxo-1-prop-2-enylpyridazin-4-yl)amino]-N,N-diethylpropanamide is sourced from PubChem (CID 114441577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).