ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate

C7H8N2O3 — CID 69370111

IUPACethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)C(=O)c1cn[nH]c1
InChIInChI=1S/C7H8N2O3/c1-2-12-7(11)6(10)5-3-8-9-4-5/h3-4H,2H2,1H3,(H,8,9)
InChIKeyCDHWEPXBGNAPSE-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.16
Rot. Bonds3

About ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate

ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate (PubChem CID 69370111) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate
PubChem CID69370111
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Nameethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)C(=O)c1cn[nH]c1
InChIInChI=1S/C7H8N2O3/c1-2-12-7(11)6(10)5-3-8-9-4-5/h3-4H,2H2,1H3,(H,8,9)
InChIKeyCDHWEPXBGNAPSE-UHFFFAOYSA-N
XLogP0.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate (CID 69370111) is ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate is CCOC(=O)C(=O)c1cn[nH]c1.
What is the InChIKey of ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate?
The InChIKey is CDHWEPXBGNAPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-2-12-7(11)6(10)5-3-8-9-4-5/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate?
ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate has a molecular weight of 168.15 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 69370111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).