5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one

C13H13BrFN3O — CID 114386191

IUPAC5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one
SMILESCc1ccc(C(C)Nc2cn[nH]c(=O)c2Br)cc1F
InChIInChI=1S/C13H13BrFN3O/c1-7-3-4-9(5-10(7)15)8(2)17-11-6-16-18-13(19)12(11)14/h3-6,8H,1-2H3,(H2,17,18,19)
InChIKeyYFMQRUQJOXOVNS-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.15
Rot. Bonds3

About 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one

5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one (PubChem CID 114386191) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one
PubChem CID114386191
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one
SMILESCc1ccc(C(C)Nc2cn[nH]c(=O)c2Br)cc1F
InChIInChI=1S/C13H13BrFN3O/c1-7-3-4-9(5-10(7)15)8(2)17-11-6-16-18-13(19)12(11)14/h3-6,8H,1-2H3,(H2,17,18,19)
InChIKeyYFMQRUQJOXOVNS-UHFFFAOYSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-[1-(3,4-dimethoxyphenyl)ethylamino]-1H-pyridazin-6-one
CID 114385970
4-bromo-2-ethyl-5-[1-(3-fluoro-4-methylphenyl)ethylamino]pyridazin-3-one
CID 114440333
2-bromo-5-chloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 81271462
3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
CID 82787749
N-[1-(3,4-dimethylphenyl)ethyl]-2,5-difluoro-4-methylaniline
CID 103585111
5-bromo-4-(pentan-2-ylamino)-1H-pyridazin-6-one
CID 115577041
5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyridazin-6-one
CID 115576956
5-bromo-4-[(4-hydroxy-3-methylbutan-2-yl)amino]-1H-pyridazin-6-one
CID 114386278
3,5-difluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]pyridin-2-amine
CID 112675991
2,3,5,6-tetrafluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 107643680
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-3-methylbutanamide
CID 106346090
2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]-N-propylpropanamide
CID 115577016

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one (CID 114386191) is 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one is Cc1ccc(C(C)Nc2cn[nH]c(=O)c2Br)cc1F.
What is the InChIKey of 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one?
The InChIKey is YFMQRUQJOXOVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-7-3-4-9(5-10(7)15)8(2)17-11-6-16-18-13(19)12(11)14/h3-6,8H,1-2H3,(H2,17,18,19).
What are the key properties of 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one?
5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one has a molecular weight of 326.17 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 114386191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).