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

C9H14N2O3 — CID 70488344

IUPAC1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
SMILESCCc1cc(=O)n(C(C)OC(C)=O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-4-8-5-9(13)11(10-8)6(2)14-7(3)12/h5-6,10H,4H2,1-3H3
InChIKeyXAAAZZKWCILVER-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.82
Rot. Bonds3

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

1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate (PubChem CID 70488344) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate.

Molecular Properties

Compound Name1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
PubChem CID70488344
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
SMILESCCc1cc(=O)n(C(C)OC(C)=O)[nH]1
InChIInChI=1S/C9H14N2O3/c1-4-8-5-9(13)11(10-8)6(2)14-7(3)12/h5-6,10H,4H2,1-3H3
InChIKeyXAAAZZKWCILVER-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 20295815
ethyl 2-(5-ethyl-3-oxo-1H-pyrazol-2-yl)acetate
CID 66022358
2-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 70488346
ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate
CID 91430168
ethyl 5-oxo-3-propan-2-yl-1H-pyrazole-2-carboxylate
CID 149656179
2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
CID 170618203
ethyl 2-(3-ethyl-5-oxo-1H-pyrazol-2-yl)acetate
CID 175406282
methyl 2-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)acetate
CID 176947998
ethyl formate;2-ethyl-5-methyl-1H-pyrazol-3-one
CID 178084935
ethyl 2-(3-oxo-5-propyl-1H-pyrazol-2-yl)acetate
CID 66022153
ethyl 2-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)acetate
CID 66022154

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
The IUPAC name of 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate (CID 70488344) is 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate.
What is the SMILES notation for 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
The canonical SMILES for 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate is CCc1cc(=O)n(C(C)OC(C)=O)[nH]1.
What is the InChIKey of 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
The InChIKey is XAAAZZKWCILVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-8-5-9(13)11(10-8)6(2)14-7(3)12/h5-6,10H,4H2,1-3H3.
What are the key properties of 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate?
1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate has a molecular weight of 198.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate is sourced from PubChem (CID 70488344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).