4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one

C14H14BrF2N3O3 — CID 133303379

IUPAC4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(CNc2cnn(C)c(=O)c2Br)cc1OC(F)F
InChIInChI=1S/C14H14BrF2N3O3/c1-20-13(21)12(15)9(7-19-20)18-6-8-3-4-10(22-2)11(5-8)23-14(16)17/h3-5,7,14,18H,6H2,1-2H3
InChIKeyHFKPFYUIAHYIQP-UHFFFAOYSA-N
MW390.18 g/mol
LogP2.76
Rot. Bonds6

About 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one

4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 133303379) has the molecular formula C14H14BrF2N3O3 and a molecular weight of 390.18 g/mol. Its IUPAC name is 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one
PubChem CID133303379
Molecular FormulaC14H14BrF2N3O3
Molecular Weight390.18 g/mol
Exact Mass389.02
IUPAC Name4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(CNc2cnn(C)c(=O)c2Br)cc1OC(F)F
InChIInChI=1S/C14H14BrF2N3O3/c1-20-13(21)12(15)9(7-19-20)18-6-8-3-4-10(22-2)11(5-8)23-14(16)17/h3-5,7,14,18H,6H2,1-2H3
InChIKeyHFKPFYUIAHYIQP-UHFFFAOYSA-N
XLogP2.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303550
methyl 5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-2-methoxybenzoate
CID 133303243
4-bromo-2-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]pyridazin-3-one
CID 133303288
4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 133303824
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,5-dimethylaniline
CID 78851352
4-bromo-5-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303823
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
CID 133403053
4-bromo-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxybenzamide
CID 38966118
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969741
4-bromo-2-methyl-5-(2H-tetrazol-5-ylmethylamino)pyridazin-3-one
CID 115624220
4-bromo-2-methyl-5-[[3-(pyrazol-1-ylmethyl)phenyl]methylamino]pyridazin-3-one
CID 133303721

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one (CID 133303379) is 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one is COc1ccc(CNc2cnn(C)c(=O)c2Br)cc1OC(F)F.
What is the InChIKey of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is HFKPFYUIAHYIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3O3/c1-20-13(21)12(15)9(7-19-20)18-6-8-3-4-10(22-2)11(5-8)23-14(16)17/h3-5,7,14,18H,6H2,1-2H3.
What are the key properties of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 390.18 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).