diethyl 1H-pyrazole-4,5-dicarboxylate

C9H12N2O4 — CID 14505699

IUPACdiethyl 1H-pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1cn[nH]c1C(=O)OCC
InChIInChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-10-11-7(6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyVZKOLHTYHOVCKT-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.76
Rot. Bonds4

About diethyl 1H-pyrazole-4,5-dicarboxylate

diethyl 1H-pyrazole-4,5-dicarboxylate (PubChem CID 14505699) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is diethyl 1H-pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1H-pyrazole-4,5-dicarboxylate
PubChem CID14505699
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namediethyl 1H-pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1cn[nH]c1C(=O)OCC
InChIInChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-10-11-7(6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyVZKOLHTYHOVCKT-UHFFFAOYSA-N
XLogP0.76
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze diethyl 1H-pyrazole-4,5-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 1H-pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1H-pyrazole-4,5-dicarboxylate (CID 14505699) is diethyl 1H-pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1H-pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1H-pyrazole-4,5-dicarboxylate is CCOC(=O)c1cn[nH]c1C(=O)OCC.
What is the InChIKey of diethyl 1H-pyrazole-4,5-dicarboxylate?
The InChIKey is VZKOLHTYHOVCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-14-8(12)6-5-10-11-7(6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of diethyl 1H-pyrazole-4,5-dicarboxylate?
diethyl 1H-pyrazole-4,5-dicarboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1H-pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 14505699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).