4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one

C11H15BrF3N3O2 — CID 114438156

IUPAC4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESCCCn1ncc(NCCOCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF3N3O2/c1-2-4-18-10(19)9(12)8(6-17-18)16-3-5-20-7-11(13,14)15/h6,16H,2-5,7H2,1H3
InChIKeyWFBWULUWQNXOJN-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.41
Rot. Bonds7

About 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one

4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (PubChem CID 114438156) has the molecular formula C11H15BrF3N3O2 and a molecular weight of 358.16 g/mol. Its IUPAC name is 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
PubChem CID114438156
Molecular FormulaC11H15BrF3N3O2
Molecular Weight358.16 g/mol
Exact Mass357.03
IUPAC Name4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
SMILESCCCn1ncc(NCCOCC(F)(F)F)c(Br)c1=O
InChIInChI=1S/C11H15BrF3N3O2/c1-2-4-18-10(19)9(12)8(6-17-18)16-3-5-20-7-11(13,14)15/h6,16H,2-5,7H2,1H3
InChIKeyWFBWULUWQNXOJN-UHFFFAOYSA-N
XLogP2.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163
4-bromo-2-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438165
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-propylpyridazin-3-one
CID 114445240
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430875
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one (CID 114438156) is 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is CCCn1ncc(NCCOCC(F)(F)F)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
The InChIKey is WFBWULUWQNXOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3O2/c1-2-4-18-10(19)9(12)8(6-17-18)16-3-5-20-7-11(13,14)15/h6,16H,2-5,7H2,1H3.
What are the key properties of 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one?
4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one has a molecular weight of 358.16 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114438156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).