3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one

C16H13FN2O3 — CID 137473780

IUPAC3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-c3cccc(O)c3O)c(F)c2)=NN1
InChIInChI=1S/C16H13FN2O3/c17-12-8-9(13-6-7-15(21)19-18-13)4-5-10(12)11-2-1-3-14(20)16(11)22/h1-5,8,20,22H,6-7H2,(H,19,21)
InChIKeyWUWZJFBILQWUNA-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.52
Rot. Bonds2

About 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137473780) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137473780
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-c3cccc(O)c3O)c(F)c2)=NN1
InChIInChI=1S/C16H13FN2O3/c17-12-8-9(13-6-7-15(21)19-18-13)4-5-10(12)11-2-1-3-14(20)16(11)22/h1-5,8,20,22H,6-7H2,(H,19,21)
InChIKeyWUWZJFBILQWUNA-UHFFFAOYSA-N
XLogP2.52
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137283260
5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137283387
trans-(1R,2R)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73349388
trans-(1R,2R)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 136254460
6-(2-Hydroxyphenyl)-2,3,4,5-tetrahydropyridazin-3-one
CID 135731742
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 135852640
US11897867, Example 49
CID 137463235
US11897867, Example 78
CID 137463295
US11897867, Example 50
CID 137473738
3-(4-fluoro-3-hydroxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 20360730
4-[(4-fluoro-3-hydroxyphenyl)methyl]-6,7-dihydro-2H-phthalazin-1-one
CID 70806880
3-(4-fluoro-2-hydroxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 136475990

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 137473780) is 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(-c3cccc(O)c3O)c(F)c2)=NN1.
What is the InChIKey of 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is WUWZJFBILQWUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-12-8-9(13-6-7-15(21)19-18-13)4-5-10(12)11-2-1-3-14(20)16(11)22/h1-5,8,20,22H,6-7H2,(H,19,21).
What are the key properties of 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 300.29 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137473780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).