1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one

C15H17F2N3O2 — CID 82420959

IUPAC1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
SMILESCOCCNCc1nn(-c2ccc(F)c(F)c2)c(C)cc1=O
InChIInChI=1S/C15H17F2N3O2/c1-10-7-15(21)14(9-18-5-6-22-2)19-20(10)11-3-4-12(16)13(17)8-11/h3-4,7-8,18H,5-6,9H2,1-2H3
InChIKeyNWLMCLAEBWZCHI-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.56
Rot. Bonds6

About 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one

1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one (PubChem CID 82420959) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
PubChem CID82420959
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
SMILESCOCCNCc1nn(-c2ccc(F)c(F)c2)c(C)cc1=O
InChIInChI=1S/C15H17F2N3O2/c1-10-7-15(21)14(9-18-5-6-22-2)19-20(10)11-3-4-12(16)13(17)8-11/h3-4,7-8,18H,5-6,9H2,1-2H3
InChIKeyNWLMCLAEBWZCHI-UHFFFAOYSA-N
XLogP1.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82422165
1-(2,6-dimethylphenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82420277
3-[(2-methoxyethylamino)methyl]-1-(2-methoxyphenyl)-6-methylpyridazin-4-one
CID 82419522
1-(4-chlorophenyl)-6-methyl-3-(propylaminomethyl)pyridazin-4-one
CID 82422160
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one
CID 82421607
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490
3-(1-aminoethyl)-1-(3,4-difluorophenyl)-6-methylpyridazin-4-one
CID 82420972
1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one
CID 82421034
1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419439
3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one
CID 82419883
N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79132895

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one (CID 82420959) is 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one is COCCNCc1nn(-c2ccc(F)c(F)c2)c(C)cc1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one?
The InChIKey is NWLMCLAEBWZCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-10-7-15(21)14(9-18-5-6-22-2)19-20(10)11-3-4-12(16)13(17)8-11/h3-4,7-8,18H,5-6,9H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one?
1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one has a molecular weight of 309.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one is sourced from PubChem (CID 82420959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).