dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate

C15H13N3O5 — CID 11702419

IUPACdimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c(C(=O)c2ccccc2)c1N
InChIInChI=1S/C15H13N3O5/c1-22-14(20)11-9(13(19)8-6-4-3-5-7-8)10(16)12(18-17-11)15(21)23-2/h3-7H,1-2H3,(H2,16,17)
InChIKeyXGULLKOOYVODFE-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.86
Rot. Bonds4

About dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate

dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate (PubChem CID 11702419) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate
PubChem CID11702419
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Namedimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c(C(=O)c2ccccc2)c1N
InChIInChI=1S/C15H13N3O5/c1-22-14(20)11-9(13(19)8-6-4-3-5-7-8)10(16)12(18-17-11)15(21)23-2/h3-7H,1-2H3,(H2,16,17)
InChIKeyXGULLKOOYVODFE-UHFFFAOYSA-N
XLogP0.86
TPSA121.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 4-amino-5-benzoylpyridazine-3,6-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 4-amino-5-benzoylpyridazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate (CID 11702419) is dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate is COC(=O)c1nnc(C(=O)OC)c(C(=O)c2ccccc2)c1N.
What is the InChIKey of dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate?
The InChIKey is XGULLKOOYVODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-22-14(20)11-9(13(19)8-6-4-3-5-7-8)10(16)12(18-17-11)15(21)23-2/h3-7H,1-2H3,(H2,16,17).
What are the key properties of dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate?
dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate has a molecular weight of 315.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-amino-5-benzoylpyridazine-3,6-dicarboxylate is sourced from PubChem (CID 11702419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).