4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one

C13H18BrN5O — CID 114439392

IUPAC4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCCc2cnc[nH]2)c(Br)c1=O
InChIInChI=1S/C13H18BrN5O/c1-2-3-6-19-13(20)12(14)11(8-18-19)16-5-4-10-7-15-9-17-10/h7-9,16H,2-6H2,1H3,(H,15,17)
InChIKeyQKLXPSSLRNOUIL-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.18
Rot. Bonds7

About 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one

4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one (PubChem CID 114439392) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one
PubChem CID114439392
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one
SMILESCCCCn1ncc(NCCc2cnc[nH]2)c(Br)c1=O
InChIInChI=1S/C13H18BrN5O/c1-2-3-6-19-13(20)12(14)11(8-18-19)16-5-4-10-7-15-9-17-10/h7-9,16H,2-6H2,1H3,(H,15,17)
InChIKeyQKLXPSSLRNOUIL-UHFFFAOYSA-N
XLogP2.18
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114439378
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430875
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106338803
3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 114441187
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N-propylacetamide
CID 114433642
4-bromo-5-[2-(4-hydroxyphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114434953
4-bromo-5-[2-(5-bromothiophen-2-yl)ethylamino]-2-propylpyridazin-3-one
CID 106049014
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-diethylacetamide
CID 114441459

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one (CID 114439392) is 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one is CCCCn1ncc(NCCc2cnc[nH]2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one?
The InChIKey is QKLXPSSLRNOUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-2-3-6-19-13(20)12(14)11(8-18-19)16-5-4-10-7-15-9-17-10/h7-9,16H,2-6H2,1H3,(H,15,17).
What are the key properties of 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one?
4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one has a molecular weight of 340.23 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114439392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).