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

C9H14N2O3 — CID 66022767

IUPACethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c(C)c(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-4-14-8(12)5-11-9(13)6(2)7(3)10-11/h10H,4-5H2,1-3H3
InChIKeyLLISZONYEMCHJU-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.36
Rot. Bonds3

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

ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate (PubChem CID 66022767) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate
PubChem CID66022767
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c(C)c(C)c1=O
InChIInChI=1S/C9H14N2O3/c1-4-14-8(12)5-11-9(13)6(2)7(3)10-11/h10H,4-5H2,1-3H3
InChIKeyLLISZONYEMCHJU-UHFFFAOYSA-N
XLogP0.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate?
The IUPAC name of ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate (CID 66022767) is ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate is CCOC(=O)Cn1[nH]c(C)c(C)c1=O.
What is the InChIKey of ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate?
The InChIKey is LLISZONYEMCHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-14-8(12)5-11-9(13)6(2)7(3)10-11/h10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate?
ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate has a molecular weight of 198.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetate is sourced from PubChem (CID 66022767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).