ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate

C8H12N2O3 — CID 54594208

IUPACethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(CC)C(=O)C1
InChIInChI=1S/C8H12N2O3/c1-3-10-7(11)5-6(9-10)8(12)13-4-2/h3-5H2,1-2H3
InChIKeyOGFIHZAZZZVACE-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.16
Rot. Bonds3

About ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate

ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate (PubChem CID 54594208) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate
PubChem CID54594208
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(CC)C(=O)C1
InChIInChI=1S/C8H12N2O3/c1-3-10-7(11)5-6(9-10)8(12)13-4-2/h3-5H2,1-2H3
InChIKeyOGFIHZAZZZVACE-UHFFFAOYSA-N
XLogP0.16
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate (CID 54594208) is ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(CC)C(=O)C1.
What is the InChIKey of ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate?
The InChIKey is OGFIHZAZZZVACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-10-7(11)5-6(9-10)8(12)13-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate?
ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-oxo-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 54594208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).