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

C16H13FN2O3 — CID 137473957

IUPAC3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-c3cc(O)ccc3O)c(F)c2)=NN1
InChIInChI=1S/C16H13FN2O3/c17-13-7-9(14-4-6-16(22)19-18-14)1-3-11(13)12-8-10(20)2-5-15(12)21/h1-3,5,7-8,20-21H,4,6H2,(H,19,22)
InChIKeyIKWVEXIEWZTDBF-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.52
Rot. Bonds2

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

3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137473957) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137473957
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-c3cc(O)ccc3O)c(F)c2)=NN1
InChIInChI=1S/C16H13FN2O3/c17-13-7-9(14-4-6-16(22)19-18-14)1-3-11(13)12-8-10(20)2-5-15(12)21/h1-3,5,7-8,20-21H,4,6H2,(H,19,22)
InChIKeyIKWVEXIEWZTDBF-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73349388
2-(4-fluorophenyl)-N'-[(1E)-1-(4-hydroxyphenyl)ethylidene]acetohydrazide
CID 135472799
N'-(2-hydroxy-4-methylbenzylidene)-5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carbohydrazide
CID 135473431
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)-(2,5-dihydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 135536547
N'-[1-(2-hydroxyphenyl)ethylidene]cyclohexanecarbohydrazide
CID 135607021
US11897867, Example 64
CID 137463164
US11897867, Example 41
CID 137463170
US11897867, Example 62
CID 137463224
US11897867, Example 49
CID 137463235
US11897867, Example 50
CID 137473738

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 137473957) is 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(-c3cc(O)ccc3O)c(F)c2)=NN1.
What is the InChIKey of 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is IKWVEXIEWZTDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-13-7-9(14-4-6-16(22)19-18-14)1-3-11(13)12-8-10(20)2-5-15(12)21/h1-3,5,7-8,20-21H,4,6H2,(H,19,22).
What are the key properties of 3-[4-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(2,5-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-(2,5-dihydroxyphenyl)-3-fluorophenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137473957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).