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

C21H17ClN2O5 — CID 5304947

IUPACdimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc(Cl)cc2)C1C(=O)OC
InChIInChI=1S/C21H17ClN2O5/c1-28-20(26)16-12-17(19(25)13-6-4-3-5-7-13)23-24(18(16)21(27)29-2)15-10-8-14(22)9-11-15/h3-12,18H,1-2H3
InChIKeyYUEHVIJCWRKTAO-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.04
Rot. Bonds5

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

dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate (PubChem CID 5304947) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate
PubChem CID5304947
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Namedimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc(Cl)cc2)C1C(=O)OC
InChIInChI=1S/C21H17ClN2O5/c1-28-20(26)16-12-17(19(25)13-6-4-3-5-7-13)23-24(18(16)21(27)29-2)15-10-8-14(22)9-11-15/h3-12,18H,1-2H3
InChIKeyYUEHVIJCWRKTAO-UHFFFAOYSA-N
XLogP3.04
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.04
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-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate (CID 5304947) is dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccc(Cl)cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is YUEHVIJCWRKTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-28-20(26)16-12-17(19(25)13-6-4-3-5-7-13)23-24(18(16)21(27)29-2)15-10-8-14(22)9-11-15/h3-12,18H,1-2H3.
What are the key properties of dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate?
dimethyl 6-benzoyl-2-(4-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 412.83 g/mol, XLogP of 3.04, 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-chlorophenyl)-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 5304947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).