ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate

C8H12N2O3 — CID 70254216

IUPACethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate
SMILESCCOC(=O)C(C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)5(2)6-4-7(11)10-9-6/h4-5H,3H2,1-2H3,(H2,9,10,11)
InChIKeyKUCPJKJRUYCHGT-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.37
Rot. Bonds3

About ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate

ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate (PubChem CID 70254216) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate
PubChem CID70254216
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate
SMILESCCOC(=O)C(C)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)5(2)6-4-7(11)10-9-6/h4-5H,3H2,1-2H3,(H2,9,10,11)
InChIKeyKUCPJKJRUYCHGT-UHFFFAOYSA-N
XLogP0.37
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
The IUPAC name of ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate (CID 70254216) is ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
The canonical SMILES for ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate is CCOC(=O)C(C)c1cc(=O)[nH][nH]1.
What is the InChIKey of ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
The InChIKey is KUCPJKJRUYCHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-13-8(12)5(2)6-4-7(11)10-9-6/h4-5H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate has a molecular weight of 184.19 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate is sourced from PubChem (CID 70254216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).