dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate

C13H14N2O8 — CID 15536520

IUPACdimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate
SMILESCOC(=O)/C=C(\C(=O)OC)n1cc(C(=O)OC)c(C(=O)OC)n1
InChIInChI=1S/C13H14N2O8/c1-20-9(16)5-8(12(18)22-3)15-6-7(11(17)21-2)10(14-15)13(19)23-4/h5-6H,1-4H3/b8-5+
InChIKeyWYNXSSZSGYDRJJ-VMPITWQZSA-N
MW326.26 g/mol
LogP-0.36
Rot. Bonds5

About dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate

dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate (PubChem CID 15536520) has the molecular formula C13H14N2O8 and a molecular weight of 326.26 g/mol. Its IUPAC name is dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate
PubChem CID15536520
Molecular FormulaC13H14N2O8
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Namedimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate
SMILESCOC(=O)/C=C(\C(=O)OC)n1cc(C(=O)OC)c(C(=O)OC)n1
InChIInChI=1S/C13H14N2O8/c1-20-9(16)5-8(12(18)22-3)15-6-7(11(17)21-2)10(14-15)13(19)23-4/h5-6H,1-4H3/b8-5+
InChIKeyWYNXSSZSGYDRJJ-VMPITWQZSA-N
XLogP-0.36
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate (CID 15536520) is dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate is COC(=O)/C=C(\C(=O)OC)n1cc(C(=O)OC)c(C(=O)OC)n1.
What is the InChIKey of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate?
The InChIKey is WYNXSSZSGYDRJJ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14N2O8/c1-20-9(16)5-8(12(18)22-3)15-6-7(11(17)21-2)10(14-15)13(19)23-4/h5-6H,1-4H3/b8-5+.
What are the key properties of dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate?
dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate has a molecular weight of 326.26 g/mol, XLogP of -0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 15536520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).