3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one

C16H19F2N3O — CID 82421607

IUPAC3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one
SMILESCCCCNCc1nn(-c2cc(F)ccc2F)c(C)cc1=O
InChIInChI=1S/C16H19F2N3O/c1-3-4-7-19-10-14-16(22)8-11(2)21(20-14)15-9-12(17)5-6-13(15)18/h5-6,8-9,19H,3-4,7,10H2,1-2H3
InChIKeyDNAPBXIDNRVMJB-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.71
Rot. Bonds6

About 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one

3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one (PubChem CID 82421607) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one
PubChem CID82421607
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one
SMILESCCCCNCc1nn(-c2cc(F)ccc2F)c(C)cc1=O
InChIInChI=1S/C16H19F2N3O/c1-3-4-7-19-10-14-16(22)8-11(2)21(20-14)15-9-12(17)5-6-13(15)18/h5-6,8-9,19H,3-4,7,10H2,1-2H3
InChIKeyDNAPBXIDNRVMJB-UHFFFAOYSA-N
XLogP2.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butylaminomethyl)-1-(2-ethylphenyl)-6-methylpyridazin-4-one
CID 82419883
3-(butylaminomethyl)-1-(2-methoxyphenyl)-6-methylpyridazin-4-one
CID 82419519
5-(butylaminomethyl)-1-(2,5-difluorophenyl)-2-methylpyridin-4-one
CID 82421579
1-(4-chlorophenyl)-6-methyl-3-(propylaminomethyl)pyridazin-4-one
CID 82422160
1-(3,4-difluorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82420959
3-(aminomethyl)-1-(2,4-difluorophenyl)-6-methylpyridazin-4-one
CID 82421541
1-(3-chloro-4-fluorophenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82420484
1-(2,4-dimethylphenyl)-3-(ethylaminomethyl)-6-methylpyridazin-4-one
CID 82419228
3-[(2-methoxyethylamino)methyl]-1-(2-methoxyphenyl)-6-methylpyridazin-4-one
CID 82419522
1-(4-chlorophenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82422165
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
6-(butylaminomethyl)-2-(2,4-dimethylphenyl)-5-hydroxypyridazin-3-one
CID 82419180

Frequently Asked Questions

What is the IUPAC name of 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one (CID 82421607) is 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one is CCCCNCc1nn(-c2cc(F)ccc2F)c(C)cc1=O.
What is the InChIKey of 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one?
The InChIKey is DNAPBXIDNRVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-3-4-7-19-10-14-16(22)8-11(2)21(20-14)15-9-12(17)5-6-13(15)18/h5-6,8-9,19H,3-4,7,10H2,1-2H3.
What are the key properties of 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one?
3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one has a molecular weight of 307.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)-1-(2,5-difluorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 82421607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).