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

C15H16BrF2N3O3 — CID 133303328

IUPAC4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(CN(C)c2cnn(C)c(=O)c2Br)cc1OC(F)F
InChIInChI=1S/C15H16BrF2N3O3/c1-20(10-7-19-21(2)14(22)13(10)16)8-9-4-5-11(23-3)12(6-9)24-15(17)18/h4-7,15H,8H2,1-3H3
InChIKeyKQCPPEIMMCVZCX-UHFFFAOYSA-N
MW404.21 g/mol
LogP2.79
Rot. Bonds6

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

4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one (PubChem CID 133303328) has the molecular formula C15H16BrF2N3O3 and a molecular weight of 404.21 g/mol. Its IUPAC name is 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one
PubChem CID133303328
Molecular FormulaC15H16BrF2N3O3
Molecular Weight404.21 g/mol
Exact Mass403.03
IUPAC Name4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(CN(C)c2cnn(C)c(=O)c2Br)cc1OC(F)F
InChIInChI=1S/C15H16BrF2N3O3/c1-20(10-7-19-21(2)14(22)13(10)16)8-9-4-5-11(23-3)12(6-9)24-15(17)18/h4-7,15H,8H2,1-3H3
InChIKeyKQCPPEIMMCVZCX-UHFFFAOYSA-N
XLogP2.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one (CID 133303328) is 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one is COc1ccc(CN(C)c2cnn(C)c(=O)c2Br)cc1OC(F)F.
What is the InChIKey of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one?
The InChIKey is KQCPPEIMMCVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2N3O3/c1-20(10-7-19-21(2)14(22)13(10)16)8-9-4-5-11(23-3)12(6-9)24-15(17)18/h4-7,15H,8H2,1-3H3.
What are the key properties of 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one has a molecular weight of 404.21 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).