3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one

C34H24Br2Cl2F2N6O5 — CID 158810813

IUPAC3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(Cl)c(Oc3cc(Br)c[n+]([O-])c3)c2F)n[nH]c1=O.Cc1cc(Cc2ccc(Cl)c(Oc3cncc(Br)c3)c2F)n[nH]c1=O
InChIInChI=1S/C17H12BrClFN3O3.C17H12BrClFN3O2/c1-9-4-12(21-22-17(9)24)5-10-2-3-14(19)16(15(10)20)26-13-6-11(18)7-23(25)8-13;1-9-4-12(22-23-17(9)24)5-10-2-3-14(19)16(15(10)20)25-13-6-11(18)7-21-8-13/h2-4,6-8H,5H2,1H3,(H,22,24);2-4,6-8H,5H2,1H3,(H,23,24)
InChIKeyIUQWMBUCYPDBDW-UHFFFAOYSA-N
MW865.31 g/mol
LogP8.06
Rot. Bonds8

About 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one

3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one (PubChem CID 158810813) has the molecular formula C34H24Br2Cl2F2N6O5 and a molecular weight of 865.31 g/mol. Its IUPAC name is 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
PubChem CID158810813
Molecular FormulaC34H24Br2Cl2F2N6O5
Molecular Weight865.31 g/mol
Exact Mass861.95
IUPAC Name3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(Cl)c(Oc3cc(Br)c[n+]([O-])c3)c2F)n[nH]c1=O.Cc1cc(Cc2ccc(Cl)c(Oc3cncc(Br)c3)c2F)n[nH]c1=O
InChIInChI=1S/C17H12BrClFN3O3.C17H12BrClFN3O2/c1-9-4-12(21-22-17(9)24)5-10-2-3-14(19)16(15(10)20)26-13-6-11(18)7-23(25)8-13;1-9-4-12(22-23-17(9)24)5-10-2-3-14(19)16(15(10)20)25-13-6-11(18)7-21-8-13/h2-4,6-8H,5H2,1H3,(H,22,24);2-4,6-8H,5H2,1H3,(H,23,24)
InChIKeyIUQWMBUCYPDBDW-UHFFFAOYSA-N
XLogP8.06
TPSA149.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.31
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one (CID 158810813) is 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one is Cc1cc(Cc2ccc(Cl)c(Oc3cc(Br)c[n+]([O-])c3)c2F)n[nH]c1=O.Cc1cc(Cc2ccc(Cl)c(Oc3cncc(Br)c3)c2F)n[nH]c1=O.
What is the InChIKey of 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one?
The InChIKey is IUQWMBUCYPDBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3O3.C17H12BrClFN3O2/c1-9-4-12(21-22-17(9)24)5-10-2-3-14(19)16(15(10)20)26-13-6-11(18)7-23(25)8-13;1-9-4-12(22-23-17(9)24)5-10-2-3-14(19)16(15(10)20)25-13-6-11(18)7-21-8-13/h2-4,6-8H,5H2,1H3,(H,22,24);2-4,6-8H,5H2,1H3,(H,23,24).
What are the key properties of 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one?
3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one has a molecular weight of 865.31 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 158810813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).