3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C15H20N2O4 — CID 137378260

IUPAC3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(OCCCO)ccc(C2=NNC(=O)CC2C)c1O
InChIInChI=1S/C15H20N2O4/c1-9-8-13(19)16-17-14(9)11-4-5-12(10(2)15(11)20)21-7-3-6-18/h4-5,9,18,20H,3,6-8H2,1-2H3,(H,16,19)
InChIKeyUYXVKMFFLCCLQD-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.32
Rot. Bonds5

About 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137378260) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137378260
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1c(OCCCO)ccc(C2=NNC(=O)CC2C)c1O
InChIInChI=1S/C15H20N2O4/c1-9-8-13(19)16-17-14(9)11-4-5-12(10(2)15(11)20)21-7-3-6-18/h4-5,9,18,20H,3,6-8H2,1-2H3,(H,16,19)
InChIKeyUYXVKMFFLCCLQD-UHFFFAOYSA-N
XLogP1.32
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxy-4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137377976
3-[3-chloro-2-fluoro-4-(2-hydroxyethoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378002
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-hydroxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378182
6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol
CID 136927194
(4R)-3-[3,5-difluoro-4-(3-hydroxypropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378044
3-[2,3-difluoro-4-(2-oxopropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378341
3-[2,3-difluoro-4-[(Z)-4-hydroxybut-2-enoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378096
bis[2,2-difluoro-3-[3-fluoro-2-methyl-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl] benzene-1,4-dicarboxylate
CID 175235293
3-[2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378205
3-(2-fluoro-4-hydroxy-3,5-dimethylphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378136
3-[3-chloro-4-(2,2-difluoro-3-hydroxypropoxy)-2-fluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378012
3-[3-chloro-2-fluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378225

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137378260) is 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1c(OCCCO)ccc(C2=NNC(=O)CC2C)c1O.
What is the InChIKey of 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is UYXVKMFFLCCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-8-13(19)16-17-14(9)11-4-5-12(10(2)15(11)20)21-7-3-6-18/h4-5,9,18,20H,3,6-8H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 292.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137378260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).