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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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).