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

C22H19ClN2O5 — CID 146171533

IUPACdimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=NN(c2ccc(C)cc2)C1C(=O)OC
InChIInChI=1S/C22H19ClN2O5/c1-13-4-10-16(11-5-13)25-19(22(28)30-3)17(21(27)29-2)12-18(24-25)20(26)14-6-8-15(23)9-7-14/h4-12,19H,1-3H3
InChIKeyCUUWYBUADJLSBV-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.35
Rot. Bonds5

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

dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate (PubChem CID 146171533) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate
PubChem CID146171533
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Namedimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=NN(c2ccc(C)cc2)C1C(=O)OC
InChIInChI=1S/C22H19ClN2O5/c1-13-4-10-16(11-5-13)25-19(22(28)30-3)17(21(27)29-2)12-18(24-25)20(26)14-6-8-15(23)9-7-14/h4-12,19H,1-3H3
InChIKeyCUUWYBUADJLSBV-UHFFFAOYSA-N
XLogP3.35
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate (CID 146171533) is dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccc(Cl)cc2)=NN(c2ccc(C)cc2)C1C(=O)OC.
What is the InChIKey of dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is CUUWYBUADJLSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-13-4-10-16(11-5-13)25-19(22(28)30-3)17(21(27)29-2)12-18(24-25)20(26)14-6-8-15(23)9-7-14/h4-12,19H,1-3H3.
What are the key properties of dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate?
dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 426.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(4-chlorobenzoyl)-2-(4-methylphenyl)-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 146171533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).