3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C16H19FN2O3 — CID 137377934

IUPAC3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC=Cc1c(OCCCO)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C16H19FN2O3/c1-3-11-13(22-8-4-7-20)6-5-12(15(11)17)16-10(2)9-14(21)18-19-16/h3,5-6,10,20H,1,4,7-9H2,2H3,(H,18,21)
InChIKeyFASGOAVNHTTYOJ-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.09
Rot. Bonds6

About 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377934) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377934
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC=Cc1c(OCCCO)ccc(C2=NNC(=O)CC2C)c1F
InChIInChI=1S/C16H19FN2O3/c1-3-11-13(22-8-4-7-20)6-5-12(15(11)17)16-10(2)9-14(21)18-19-16/h3,5-6,10,20H,1,4,7-9H2,2H3,(H,18,21)
InChIKeyFASGOAVNHTTYOJ-UHFFFAOYSA-N
XLogP2.09
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377934) is 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C=Cc1c(OCCCO)ccc(C2=NNC(=O)CC2C)c1F.
What is the InChIKey of 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FASGOAVNHTTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-3-11-13(22-8-4-7-20)6-5-12(15(11)17)16-10(2)9-14(21)18-19-16/h3,5-6,10,20H,1,4,7-9H2,2H3,(H,18,21).
What are the key properties of 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 306.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethenyl-2-fluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).