4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one

C12H10BrFN2O2 — CID 167503355

IUPAC4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(F)c(Br)c2=O)cc1
InChIInChI=1S/C12H10BrFN2O2/c1-18-9-4-2-8(3-5-9)7-16-12(17)11(13)10(14)6-15-16/h2-6H,7H2,1H3
InChIKeyNRQLDSLMVTWSIS-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.20
Rot. Bonds3

About 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one

4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one (PubChem CID 167503355) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
PubChem CID167503355
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
SMILESCOc1ccc(Cn2ncc(F)c(Br)c2=O)cc1
InChIInChI=1S/C12H10BrFN2O2/c1-18-9-4-2-8(3-5-9)7-16-12(17)11(13)10(14)6-15-16/h2-6H,7H2,1H3
InChIKeyNRQLDSLMVTWSIS-UHFFFAOYSA-N
XLogP2.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-6-(4-methoxystyryl)-3(2H)-pyridazinone
CID 5707547
2-{[4-(Trifluoromethoxy)phenyl]methyl}-2H,3H,5H,6H,7H,8H,9H-cyclohepta[C]pyridazin-3-one
CID 75465584
1-butyl-N-[(4-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 17513577
2-(3-fluorobenzyl)-6-(4-methoxyphenyl)pyridazin-3(2H)-one
CID 7660038
4,5-dichloro-2-(3-methoxybenzyl)pyridazin-3(2H)-one
CID 8862387
3,4-Dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
4,5-Dichloro-2-[(3-fluoro-4-methoxyphenyl)methyl]pyridazin-3-one
CID 2512232
5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one
CID 18095631
4,5-Dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one
CID 31919973
2-(2-fluorobenzyl)-6-(4-methoxyphenyl)pyridazin-3(2H)-one
CID 7660037
2-(4-fluorobenzyl)-6-(4-methoxyphenyl)pyridazin-3(2H)-one
CID 7660040
6-(4-fluorophenyl)-2-(4-methoxybenzyl)pyridazin-3(2H)-one
CID 49654019

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
The IUPAC name of 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one (CID 167503355) is 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one is COc1ccc(Cn2ncc(F)c(Br)c2=O)cc1.
What is the InChIKey of 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
The InChIKey is NRQLDSLMVTWSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-18-9-4-2-8(3-5-9)7-16-12(17)11(13)10(14)6-15-16/h2-6H,7H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one?
4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one has a molecular weight of 313.13 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 167503355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).