ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate

C9H12N2O4 — CID 46734655

IUPACethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate
SMILESCCOC(=O)CC1=NN(C(C)=O)C(=O)C1
InChIInChI=1S/C9H12N2O4/c1-3-15-9(14)5-7-4-8(13)11(10-7)6(2)12/h3-5H2,1-2H3
InChIKeyIVTQTPOBQIVUIP-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.07
Rot. Bonds3

About ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate

ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate (PubChem CID 46734655) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate
PubChem CID46734655
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Nameethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate
SMILESCCOC(=O)CC1=NN(C(C)=O)C(=O)C1
InChIInChI=1S/C9H12N2O4/c1-3-15-9(14)5-7-4-8(13)11(10-7)6(2)12/h3-5H2,1-2H3
InChIKeyIVTQTPOBQIVUIP-UHFFFAOYSA-N
XLogP0.07
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate?
The IUPAC name of ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate (CID 46734655) is ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate is CCOC(=O)CC1=NN(C(C)=O)C(=O)C1.
What is the InChIKey of ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate?
The InChIKey is IVTQTPOBQIVUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-15-9(14)5-7-4-8(13)11(10-7)6(2)12/h3-5H2,1-2H3.
What are the key properties of ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate?
ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate has a molecular weight of 212.20 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-acetyl-5-oxo-4H-pyrazol-3-yl)acetate is sourced from PubChem (CID 46734655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).