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

C15H19FN2O3 — CID 137377988

IUPAC3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)cc(F)c1OCCCO
InChIInChI=1S/C15H19FN2O3/c1-9-7-13(20)17-18-14(9)11-6-10(2)15(12(16)8-11)21-5-3-4-19/h6,8-9,19H,3-5,7H2,1-2H3,(H,17,20)
InChIKeyBOCVEDWBHHLKHA-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.76
Rot. Bonds5

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

3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377988) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377988
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(C2=NNC(=O)CC2C)cc(F)c1OCCCO
InChIInChI=1S/C15H19FN2O3/c1-9-7-13(20)17-18-14(9)11-6-10(2)15(12(16)8-11)21-5-3-4-19/h6,8-9,19H,3-5,7H2,1-2H3,(H,17,20)
InChIKeyBOCVEDWBHHLKHA-UHFFFAOYSA-N
XLogP1.76
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.76
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-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377988) is 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1cc(C2=NNC(=O)CC2C)cc(F)c1OCCCO.
What is the InChIKey of 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BOCVEDWBHHLKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9-7-13(20)17-18-14(9)11-6-10(2)15(12(16)8-11)21-5-3-4-19/h6,8-9,19H,3-5,7H2,1-2H3,(H,17,20).
What are the key properties of 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 294.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3-hydroxypropoxy)-5-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).