dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate

C10H12N2O4 — CID 86095222

IUPACdimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate
SMILESC=Cn1nc(C(=O)OC)c(C(=O)OC)c1C
InChIInChI=1S/C10H12N2O4/c1-5-12-6(2)7(9(13)15-3)8(11-12)10(14)16-4/h5H,1H2,2-4H3
InChIKeyRDOFDAWHUYURKN-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.87
Rot. Bonds3

About dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate

dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate (PubChem CID 86095222) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate
PubChem CID86095222
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namedimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate
SMILESC=Cn1nc(C(=O)OC)c(C(=O)OC)c1C
InChIInChI=1S/C10H12N2O4/c1-5-12-6(2)7(9(13)15-3)8(11-12)10(14)16-4/h5H,1H2,2-4H3
InChIKeyRDOFDAWHUYURKN-UHFFFAOYSA-N
XLogP0.87
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate (CID 86095222) is dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate is C=Cn1nc(C(=O)OC)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate?
The InChIKey is RDOFDAWHUYURKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-5-12-6(2)7(9(13)15-3)8(11-12)10(14)16-4/h5H,1H2,2-4H3.
What are the key properties of dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate?
dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate has a molecular weight of 224.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethenyl-5-methylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 86095222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).