ethyl 5-oxopyrazole-3-carboxylate

C6H6N2O3 — CID 19858287

IUPACethyl 5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=N1
InChIInChI=1S/C6H6N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h3H,2H2,1H3
InChIKeyILNOSUPSMMAKNS-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.43
Rot. Bonds2

About ethyl 5-oxopyrazole-3-carboxylate

ethyl 5-oxopyrazole-3-carboxylate (PubChem CID 19858287) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is ethyl 5-oxopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxopyrazole-3-carboxylate
PubChem CID19858287
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Nameethyl 5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)C1=CC(=O)N=N1
InChIInChI=1S/C6H6N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h3H,2H2,1H3
InChIKeyILNOSUPSMMAKNS-UHFFFAOYSA-N
XLogP0.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxopyrazole-3-carboxylate?
The IUPAC name of ethyl 5-oxopyrazole-3-carboxylate (CID 19858287) is ethyl 5-oxopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxopyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxopyrazole-3-carboxylate is CCOC(=O)C1=CC(=O)N=N1.
What is the InChIKey of ethyl 5-oxopyrazole-3-carboxylate?
The InChIKey is ILNOSUPSMMAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h3H,2H2,1H3.
What are the key properties of ethyl 5-oxopyrazole-3-carboxylate?
ethyl 5-oxopyrazole-3-carboxylate has a molecular weight of 154.12 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxopyrazole-3-carboxylate is sourced from PubChem (CID 19858287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).