methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate

C18H22N2O5 — CID 12971765

IUPACmethyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)nn(CC(C)C)c1=O
InChIInChI=1S/C18H22N2O5/c1-11(2)10-20-17(21)13(18(22)25-5)9-14(19-20)12-6-7-15(23-3)16(8-12)24-4/h6-9,11H,10H2,1-5H3
InChIKeyYOAKRGDKZZGJRO-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.37
Rot. Bonds6

About methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate

methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate (PubChem CID 12971765) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
PubChem CID12971765
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)nn(CC(C)C)c1=O
InChIInChI=1S/C18H22N2O5/c1-11(2)10-20-17(21)13(18(22)25-5)9-14(19-20)12-6-7-15(23-3)16(8-12)24-4/h6-9,11H,10H2,1-5H3
InChIKeyYOAKRGDKZZGJRO-UHFFFAOYSA-N
XLogP2.37
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-(4-methoxy-3-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82467631
methyl 2-ethyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 15453538
ethyl 6-(4-ethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
CID 100785448
(2R)-2-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylbutanoic acid
CID 95394973
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7660007
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7659969
2-(2-methylpropyl)-3-oxo-6-phenylpyridazine-4-carbonyl chloride
CID 82447273
6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900
methyl (2S)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7659911
N-(3,5-dichlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 41376369
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate (CID 12971765) is methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate is COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nn(CC(C)C)c1=O.
What is the InChIKey of methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is YOAKRGDKZZGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(2)10-20-17(21)13(18(22)25-5)9-14(19-20)12-6-7-15(23-3)16(8-12)24-4/h6-9,11H,10H2,1-5H3.
What are the key properties of methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate?
methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 12971765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).