dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate

C18H20N2O5 — CID 11163728

IUPACdimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate
SMILESCCC(=O)C1=NN(c2ccc(C)cc2)C(C(=O)OC)C(C(=O)OC)=C1
InChIInChI=1S/C18H20N2O5/c1-5-15(21)14-10-13(17(22)24-3)16(18(23)25-4)20(19-14)12-8-6-11(2)7-9-12/h6-10,16H,5H2,1-4H3
InChIKeyCOFUHAFYSBBTNH-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.79
Rot. Bonds5

About dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate

dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate (PubChem CID 11163728) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate
PubChem CID11163728
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namedimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate
SMILESCCC(=O)C1=NN(c2ccc(C)cc2)C(C(=O)OC)C(C(=O)OC)=C1
InChIInChI=1S/C18H20N2O5/c1-5-15(21)14-10-13(17(22)24-3)16(18(23)25-4)20(19-14)12-8-6-11(2)7-9-12/h6-10,16H,5H2,1-4H3
InChIKeyCOFUHAFYSBBTNH-UHFFFAOYSA-N
XLogP1.79
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate (CID 11163728) is dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate is CCC(=O)C1=NN(c2ccc(C)cc2)C(C(=O)OC)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is COFUHAFYSBBTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-5-15(21)14-10-13(17(22)24-3)16(18(23)25-4)20(19-14)12-8-6-11(2)7-9-12/h6-10,16H,5H2,1-4H3.
What are the key properties of dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate?
dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylphenyl)-6-propanoyl-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 11163728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).