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

C8H12N2O3 — CID 71318765

IUPACethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate
SMILESCCOC(=O)Cc1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)5-6-4-7(11)10(2)9-6/h4,9H,3,5H2,1-2H3
InChIKeyLKLYTQOBHDIVOA-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.18
Rot. Bonds3

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

ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate (PubChem CID 71318765) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate
PubChem CID71318765
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate
SMILESCCOC(=O)Cc1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-3-13-8(12)5-6-4-7(11)10(2)9-6/h4,9H,3,5H2,1-2H3
InChIKeyLKLYTQOBHDIVOA-UHFFFAOYSA-N
XLogP-0.18
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate (CID 71318765) is ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate is CCOC(=O)Cc1cc(=O)n(C)[nH]1.
What is the InChIKey of ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate?
The InChIKey is LKLYTQOBHDIVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-13-8(12)5-6-4-7(11)10(2)9-6/h4,9H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate?
ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate has a molecular weight of 184.19 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-3-oxo-1H-pyrazol-5-yl)acetate is sourced from PubChem (CID 71318765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).