bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate

C13H16N2O8 — CID 11056539

IUPACbis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate
SMILESCOC(=O)COC(=O)C1=C(C(=O)OCC(=O)OC)C(C)(C)N=N1
InChIInChI=1S/C13H16N2O8/c1-13(2)9(11(18)22-5-7(16)20-3)10(14-15-13)12(19)23-6-8(17)21-4/h5-6H2,1-4H3
InChIKeyZNGSLEFQBKMOFQ-UHFFFAOYSA-N
MW328.28 g/mol
LogP-0.08
Rot. Bonds6

About bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate

bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate (PubChem CID 11056539) has the molecular formula C13H16N2O8 and a molecular weight of 328.28 g/mol. Its IUPAC name is bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate
PubChem CID11056539
Molecular FormulaC13H16N2O8
Molecular Weight328.28 g/mol
Exact Mass328.09
IUPAC Namebis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate
SMILESCOC(=O)COC(=O)C1=C(C(=O)OCC(=O)OC)C(C)(C)N=N1
InChIInChI=1S/C13H16N2O8/c1-13(2)9(11(18)22-5-7(16)20-3)10(14-15-13)12(19)23-6-8(17)21-4/h5-6H2,1-4H3
InChIKeyZNGSLEFQBKMOFQ-UHFFFAOYSA-N
XLogP-0.08
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate?
The IUPAC name of bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate (CID 11056539) is bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate?
The canonical SMILES for bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate is COC(=O)COC(=O)C1=C(C(=O)OCC(=O)OC)C(C)(C)N=N1.
What is the InChIKey of bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate?
The InChIKey is ZNGSLEFQBKMOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O8/c1-13(2)9(11(18)22-5-7(16)20-3)10(14-15-13)12(19)23-6-8(17)21-4/h5-6H2,1-4H3.
What are the key properties of bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate?
bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate has a molecular weight of 328.28 g/mol, XLogP of -0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-2-oxoethyl) 5,5-dimethylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 11056539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).