6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one

C15H17F2N3O2 — CID 82420910

IUPAC6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one
SMILESCCC(C)NCc1nn(-c2ccc(F)c(F)c2)c(=O)cc1O
InChIInChI=1S/C15H17F2N3O2/c1-3-9(2)18-8-13-14(21)7-15(22)20(19-13)10-4-5-11(16)12(17)6-10/h4-7,9,18,21H,3,8H2,1-2H3
InChIKeyXCMLNWBDCFWICQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.10
Rot. Bonds5

About 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one

6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one (PubChem CID 82420910) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one.

Molecular Properties

Compound Name6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one
PubChem CID82420910
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one
SMILESCCC(C)NCc1nn(-c2ccc(F)c(F)c2)c(=O)cc1O
InChIInChI=1S/C15H17F2N3O2/c1-3-9(2)18-8-13-14(21)7-15(22)20(19-13)10-4-5-11(16)12(17)6-10/h4-7,9,18,21H,3,8H2,1-2H3
InChIKeyXCMLNWBDCFWICQ-UHFFFAOYSA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3,4-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
CID 82420912
3-[(butan-2-ylamino)methyl]-1-(3-chlorophenyl)-6-methylpyridazin-4-one
CID 82419695
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419409
2-(2-fluorophenyl)-5-hydroxy-6-(propylaminomethyl)pyridazin-3-one
CID 82421632
6-[(cyclopropylamino)methyl]-2-(4-ethylphenyl)-5-hydroxypyridazin-3-one
CID 82421061
2-(5-chloro-2-methylphenyl)-6-(ethylaminomethyl)-5-hydroxypyridazin-3-one
CID 82422260
6-(aminomethyl)-2-(3-fluorophenyl)-5-hydroxypyridazin-3-one
CID 82421930
1-(3,4-difluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 43652501
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(methylaminomethyl)pyridazin-3-one
CID 82420505
6-[(cyclopropylamino)methyl]-2-(2-fluorophenyl)-5-hydroxypyridazin-3-one
CID 82421633
5-hydroxy-6-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 82421448
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341

Frequently Asked Questions

What is the IUPAC name of 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one?
The IUPAC name of 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one (CID 82420910) is 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one.
What is the SMILES notation for 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one?
The canonical SMILES for 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one is CCC(C)NCc1nn(-c2ccc(F)c(F)c2)c(=O)cc1O.
What is the InChIKey of 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one?
The InChIKey is XCMLNWBDCFWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-3-9(2)18-8-13-14(21)7-15(22)20(19-13)10-4-5-11(16)12(17)6-10/h4-7,9,18,21H,3,8H2,1-2H3.
What are the key properties of 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one?
6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one has a molecular weight of 309.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(butan-2-ylamino)methyl]-2-(3,4-difluorophenyl)-5-hydroxypyridazin-3-one is sourced from PubChem (CID 82420910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).