5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one

C16H20N2O2 — CID 53417824

IUPAC5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCCCCOc1ccc(Cc2cc(C)n[nH]c2=O)cc1
InChIInChI=1S/C16H20N2O2/c1-3-4-9-20-15-7-5-13(6-8-15)11-14-10-12(2)17-18-16(14)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19)
InChIKeyIPARMRXCXXIURP-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.85
Rot. Bonds6

About 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one

5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one (PubChem CID 53417824) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
PubChem CID53417824
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
SMILESCCCCOc1ccc(Cc2cc(C)n[nH]c2=O)cc1
InChIInChI=1S/C16H20N2O2/c1-3-4-9-20-15-7-5-13(6-8-15)11-14-10-12(2)17-18-16(14)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19)
InChIKeyIPARMRXCXXIURP-UHFFFAOYSA-N
XLogP2.85
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dichlorophenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417676
3-methyl-5-propyl-1H-pyridazin-6-one
CID 54501816
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene
CID 90183082
5-[(4-butoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951954
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 46270728
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 142654790
2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 137201107
5-[(3-butoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 11778100
N-(4-acetylphenyl)-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzenesulfonamide
CID 50752723

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one (CID 53417824) is 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one is CCCCOc1ccc(Cc2cc(C)n[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is IPARMRXCXXIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-4-9-20-15-7-5-13(6-8-15)11-14-10-12(2)17-18-16(14)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19).
What are the key properties of 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one?
5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 272.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 53417824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).