1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide

C12H17F2N3O3 — CID 103769860

IUPAC1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC(O)C(F)F)ccc1=O
InChIInChI=1S/C12H17F2N3O3/c1-2-3-6-17-10(19)5-4-8(16-17)12(20)15-7-9(18)11(13)14/h4-5,9,11,18H,2-3,6-7H2,1H3,(H,15,20)
InChIKeyOEDGXXHOZIUYOF-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.40
Rot. Bonds7

About 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide

1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide (PubChem CID 103769860) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide
PubChem CID103769860
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCC(O)C(F)F)ccc1=O
InChIInChI=1S/C12H17F2N3O3/c1-2-3-6-17-10(19)5-4-8(16-17)12(20)15-7-9(18)11(13)14/h4-5,9,11,18H,2-3,6-7H2,1H3,(H,15,20)
InChIKeyOEDGXXHOZIUYOF-UHFFFAOYSA-N
XLogP0.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide
CID 45893404
1-butyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 78786042
2-[(2S)-2-hydroxybutyl]-6-(trifluoromethyl)pyridazin-3-one
CID 99824500
2-[(2R)-2-hydroxybutyl]-6-(trifluoromethyl)pyridazin-3-one
CID 99824501
1-butyl-6-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-3-carboxamide
CID 103723041
6-oxo-1-propyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-3-carboxamide
CID 103723263
1-(2-methoxyethyl)-6-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-3-carboxamide
CID 103723317
N-(3,3-difluoro-2-hydroxypropyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103769738
N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 103769855
N-(3,3-difluoro-2-hydroxypropyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 103769978
N-(3,3-difluoro-2-hydroxypropyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 103770479
N-(2-hydroxyethyl)-6-oxo-1-propyl-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 103857328

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide (CID 103769860) is 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCC(O)C(F)F)ccc1=O.
What is the InChIKey of 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is OEDGXXHOZIUYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-2-3-6-17-10(19)5-4-8(16-17)12(20)15-7-9(18)11(13)14/h4-5,9,11,18H,2-3,6-7H2,1H3,(H,15,20).
What are the key properties of 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide?
1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 289.28 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(3,3-difluoro-2-hydroxypropyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 103769860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).