1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one

C13H12N4O2 — CID 134540798

IUPAC1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCOc1ccc(Cn2cnc3cn[nH]c(=O)c32)cc1
InChIInChI=1S/C13H12N4O2/c1-19-10-4-2-9(3-5-10)7-17-8-14-11-6-15-16-13(18)12(11)17/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyOISHLWLUMNXOLD-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.18
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one

1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one (PubChem CID 134540798) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
PubChem CID134540798
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCOc1ccc(Cn2cnc3cn[nH]c(=O)c32)cc1
InChIInChI=1S/C13H12N4O2/c1-19-10-4-2-9(3-5-10)7-17-8-14-11-6-15-16-13(18)12(11)17/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyOISHLWLUMNXOLD-UHFFFAOYSA-N
XLogP1.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 157058416
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
CID 174959582
7-methoxy-1-[(4-nitrosophenyl)methyl]imidazo[4,5-c]quinoline
CID 139490585
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
1-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-methoxyimidazo[4,5-c]quinoline
CID 165035279
3-(4-fluorophenyl)-1,7-bis[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061059
1-[(4-methoxyphenyl)methyl]quinoxalin-2-one
CID 15497841
7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione
CID 10430100
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
potassium 1-benzyl-7-[(4-methoxyphenyl)methyl]purin-3-ide-2,6-dione
CID 11338548

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one (CID 134540798) is 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one is COc1ccc(Cn2cnc3cn[nH]c(=O)c32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
The InChIKey is OISHLWLUMNXOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-19-10-4-2-9(3-5-10)7-17-8-14-11-6-15-16-13(18)12(11)17/h2-6,8H,7H2,1H3,(H,16,18).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one?
1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one has a molecular weight of 256.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 134540798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).