3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide

C13H17BrN4O2 — CID 114436548

IUPAC3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
SMILESC#CCn1ncc(NCCC(=O)NCCC)c(Br)c1=O
InChIInChI=1S/C13H17BrN4O2/c1-3-6-16-11(19)5-7-15-10-9-17-18(8-4-2)13(20)12(10)14/h2,9,15H,3,5-8H2,1H3,(H,16,19)
InChIKeyZZBFVDIJBUMMHY-UHFFFAOYSA-N
MW341.21 g/mol
LogP0.97
Rot. Bonds7

About 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide

3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide (PubChem CID 114436548) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
PubChem CID114436548
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
SMILESC#CCn1ncc(NCCC(=O)NCCC)c(Br)c1=O
InChIInChI=1S/C13H17BrN4O2/c1-3-6-16-11(19)5-7-15-10-9-17-18(8-4-2)13(20)12(10)14/h2,9,15H,3,5-8H2,1H3,(H,16,19)
InChIKeyZZBFVDIJBUMMHY-UHFFFAOYSA-N
XLogP0.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551
3-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436543
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436554
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N-propylacetamide
CID 114433642
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441623
methyl 2-[5-bromo-6-oxo-4-[[2-oxo-2-(propylamino)ethyl]amino]pyridazin-1-yl]acetate
CID 114433633
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide (CID 114436548) is 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide is C#CCn1ncc(NCCC(=O)NCCC)c(Br)c1=O.
What is the InChIKey of 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide?
The InChIKey is ZZBFVDIJBUMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-3-6-16-11(19)5-7-15-10-9-17-18(8-4-2)13(20)12(10)14/h2,9,15H,3,5-8H2,1H3,(H,16,19).
What are the key properties of 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide?
3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide has a molecular weight of 341.21 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide is sourced from PubChem (CID 114436548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).