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

C21H18N2O5 — CID 6976032

IUPACdimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H18N2O5/c1-27-20(25)16-13-17(19(24)14-9-5-3-6-10-14)22-23(18(16)21(26)28-2)15-11-7-4-8-12-15/h3-13,18H,1-2H3/t18-/m1/s1
InChIKeyOSKROUSEXVSNBZ-GOSISDBHSA-N
MW378.38 g/mol
LogP2.39
Rot. Bonds5

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

dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate (PubChem CID 6976032) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate
PubChem CID6976032
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namedimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H18N2O5/c1-27-20(25)16-13-17(19(24)14-9-5-3-6-10-14)22-23(18(16)21(26)28-2)15-11-7-4-8-12-15/h3-13,18H,1-2H3/t18-/m1/s1
InChIKeyOSKROUSEXVSNBZ-GOSISDBHSA-N
XLogP2.39
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate (CID 6976032) is dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is OSKROUSEXVSNBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-20(25)16-13-17(19(24)14-9-5-3-6-10-14)22-23(18(16)21(26)28-2)15-11-7-4-8-12-15/h3-13,18H,1-2H3/t18-/m1/s1.
What are the key properties of dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-6-benzoyl-2-phenyl-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 6976032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).