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

C22H20N2O5 — CID 146171529

IUPACdimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc(C)cc2)C1C(=O)OC
InChIInChI=1S/C22H20N2O5/c1-14-9-11-16(12-10-14)24-19(22(27)29-3)17(21(26)28-2)13-18(23-24)20(25)15-7-5-4-6-8-15/h4-13,19H,1-3H3
InChIKeyQONUFXRGUGLWSO-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.69
Rot. Bonds5

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

dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate (PubChem CID 146171529) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate
PubChem CID146171529
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namedimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc(C)cc2)C1C(=O)OC
InChIInChI=1S/C22H20N2O5/c1-14-9-11-16(12-10-14)24-19(22(27)29-3)17(21(26)28-2)13-18(23-24)20(25)15-7-5-4-6-8-15/h4-13,19H,1-3H3
InChIKeyQONUFXRGUGLWSO-UHFFFAOYSA-N
XLogP2.69
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate (CID 146171529) is dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc(C)cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is QONUFXRGUGLWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-14-9-11-16(12-10-14)24-19(22(27)29-3)17(21(26)28-2)13-18(23-24)20(25)15-7-5-4-6-8-15/h4-13,19H,1-3H3.
What are the key properties of dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 392.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-benzoyl-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 146171529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).