diethyl 1-methylpyrazole-3,5-dicarboxylate

C10H14N2O4 — CID 517746

IUPACdiethyl 1-methylpyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(C)n1
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)7-6-8(12(3)11-7)10(14)16-5-2/h6H,4-5H2,1-3H3
InChIKeyWPKJUUKSWNCKPZ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds4

About diethyl 1-methylpyrazole-3,5-dicarboxylate

diethyl 1-methylpyrazole-3,5-dicarboxylate (PubChem CID 517746) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 1-methylpyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-methylpyrazole-3,5-dicarboxylate
PubChem CID517746
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 1-methylpyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(C)n1
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)7-6-8(12(3)11-7)10(14)16-5-2/h6H,4-5H2,1-3H3
InChIKeyWPKJUUKSWNCKPZ-UHFFFAOYSA-N
XLogP0.77
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl 1-methylpyrazole-3,5-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 diethyl 1-methylpyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-methylpyrazole-3,5-dicarboxylate (CID 517746) is diethyl 1-methylpyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-methylpyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-methylpyrazole-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(C)n1.
What is the InChIKey of diethyl 1-methylpyrazole-3,5-dicarboxylate?
The InChIKey is WPKJUUKSWNCKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-15-9(13)7-6-8(12(3)11-7)10(14)16-5-2/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 1-methylpyrazole-3,5-dicarboxylate?
diethyl 1-methylpyrazole-3,5-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methylpyrazole-3,5-dicarboxylate is sourced from PubChem (CID 517746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).