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

C11H18N2O3 — CID 91430168

IUPACethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate
SMILESCCOC(=O)CCc1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)6-5-9-7-10(14)13(12-9)8(2)3/h7-8,12H,4-6H2,1-3H3
InChIKeyKNGIRJSCCRYDDY-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.25
Rot. Bonds5

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

ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate (PubChem CID 91430168) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate
PubChem CID91430168
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate
SMILESCCOC(=O)CCc1cc(=O)n(C(C)C)[nH]1
InChIInChI=1S/C11H18N2O3/c1-4-16-11(15)6-5-9-7-10(14)13(12-9)8(2)3/h7-8,12H,4-6H2,1-3H3
InChIKeyKNGIRJSCCRYDDY-UHFFFAOYSA-N
XLogP1.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)propanoate
CID 54090984
ethyl 3-(3-hydroxy-1-isopropyl-1H-pyrazol-5-yl)propanoate
CID 57438551
ethyl 3-(3-hydroxy-1-methyl-1H-pyrazol-5-yl)propanoate
CID 69314484
ethyl 3-(1-cyclohexyl-3-hydroxy-1H-pyrazol-5-yl)propanoate
CID 69316383
ethyl 3-(1-ethyl-3-hydroxy-1H-pyrazol-5-yl)propanoate
CID 69318719
ethyl 3-(3-hydroxy-1-isobutyl-1H-pyrazol-5-yl)propanoate
CID 69318904
1-(5-ethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 70488344
ethyl 2-(3-oxo-5-propyl-1H-pyrazol-2-yl)acetate
CID 66022153
Ethyl 2-[5-methyl-3-oxo-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]acetate
CID 125102584

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate?
The IUPAC name of ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate (CID 91430168) is ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate is CCOC(=O)CCc1cc(=O)n(C(C)C)[nH]1.
What is the InChIKey of ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate?
The InChIKey is KNGIRJSCCRYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-16-11(15)6-5-9-7-10(14)13(12-9)8(2)3/h7-8,12H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate?
ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate has a molecular weight of 226.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate is sourced from PubChem (CID 91430168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).