3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one

C16H20ClN3O — CID 82419695

IUPAC3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one
SMILESCCC(C)NCc1nn(-c2cccc(Cl)c2)c(C)cc1=O
InChIInChI=1S/C16H20ClN3O/c1-4-11(2)18-10-15-16(21)8-12(3)20(19-15)14-7-5-6-13(17)9-14/h5-9,11,18H,4,10H2,1-3H3
InChIKeyXIFPUHKUXJPGSO-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.08
Rot. Bonds5

About 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one

3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one (PubChem CID 82419695) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one
PubChem CID82419695
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one
SMILESCCC(C)NCc1nn(-c2cccc(Cl)c2)c(C)cc1=O
InChIInChI=1S/C16H20ClN3O/c1-4-11(2)18-10-15-16(21)8-12(3)20(19-15)14-7-5-6-13(17)9-14/h5-9,11,18H,4,10H2,1-3H3
InChIKeyXIFPUHKUXJPGSO-UHFFFAOYSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chlorophenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419701
1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbaldehyde
CID 82419687
3-(ethylaminomethyl)-1-(3-methoxyphenyl)-6-methylpyridazin-4-one
CID 82421029
1-(3-methoxyphenyl)-6-methyl-3-[(2-methylpropylamino)methyl]pyridazin-4-one
CID 82421034
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
6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one
CID 82420910
1-(3-chloro-2-methylphenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420193
1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419439
1-(4-chlorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82422165
3-[(cyclopropylamino)methyl]-6-methyl-1-(4-propan-2-ylphenyl)pyridazin-4-one
CID 82421425
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490

Frequently Asked Questions

What is the IUPAC name of 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one (CID 82419695) is 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one is CCC(C)NCc1nn(-c2cccc(Cl)c2)c(C)cc1=O.
What is the InChIKey of 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one?
The InChIKey is XIFPUHKUXJPGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-4-11(2)18-10-15-16(21)8-12(3)20(19-15)14-7-5-6-13(17)9-14/h5-9,11,18H,4,10H2,1-3H3.
What are the key properties of 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one?
3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one has a molecular weight of 305.81 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 82419695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).