ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate

C11H16N2O3 — CID 119053562

IUPACethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate
SMILESC=CCn1[nH]c(=O)c(CC(=O)OCC)c1C
InChIInChI=1S/C11H16N2O3/c1-4-6-13-8(3)9(11(15)12-13)7-10(14)16-5-2/h4H,1,5-7H2,2-3H3,(H,12,15)
InChIKeyLUWBJBOXKKLJBE-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.78
Rot. Bonds5

About ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate

ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate (PubChem CID 119053562) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate
PubChem CID119053562
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate
SMILESC=CCn1[nH]c(=O)c(CC(=O)OCC)c1C
InChIInChI=1S/C11H16N2O3/c1-4-6-13-8(3)9(11(15)12-13)7-10(14)16-5-2/h4H,1,5-7H2,2-3H3,(H,12,15)
InChIKeyLUWBJBOXKKLJBE-UHFFFAOYSA-N
XLogP0.78
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
CID 135040959
ethyl 3-(3-hydroxy-1-isopropyl-1H-pyrazol-5-yl)propanoate
CID 57438551
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
ethyl 2-(2,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 91096612
(3-Hydroxy-1,5-dimethyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053559
(1-Ethyl-3-hydroxy-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053560
(3-Hydroxy-5-methyl-1-propyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053561
(3-Hydroxy-1-isobutyl-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053563
Ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 125098377
Ethyl 2-[5-methyl-3-oxo-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]acetate
CID 125102584
Ethyl 2-(2-ethyl-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 125452760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate (CID 119053562) is ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate is C=CCn1[nH]c(=O)c(CC(=O)OCC)c1C.
What is the InChIKey of ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate?
The InChIKey is LUWBJBOXKKLJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-6-13-8(3)9(11(15)12-13)7-10(14)16-5-2/h4H,1,5-7H2,2-3H3,(H,12,15).
What are the key properties of ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate?
ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-oxo-2-prop-2-enyl-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 119053562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).