ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate

C11H16N2O3 — CID 116800100

IUPACethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate
SMILESCCOC(=O)/C=C/COc1cnn(CC)c1
InChIInChI=1S/C11H16N2O3/c1-3-13-9-10(8-12-13)16-7-5-6-11(14)15-4-2/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+
InChIKeyLLJIDWCUMLDJAO-AATRIKPKSA-N
MW224.26 g/mol
LogP1.40
Rot. Bonds6

About ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate

ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate (PubChem CID 116800100) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate
PubChem CID116800100
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate
SMILESCCOC(=O)/C=C/COc1cnn(CC)c1
InChIInChI=1S/C11H16N2O3/c1-3-13-9-10(8-12-13)16-7-5-6-11(14)15-4-2/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+
InChIKeyLLJIDWCUMLDJAO-AATRIKPKSA-N
XLogP1.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 118170825
(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid
CID 116799960
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
1-ethyl-4-pent-4-enoxypyrazole
CID 116804504
methyl 2-(1-ethylpyrazol-4-yl)oxyacetate
CID 116800028
ethyl 2-(1-ethylpyrazol-4-yl)oxy-2-fluoroacetate
CID 116800069
methyl 4-(1-ethylpyrazol-4-yl)oxybutanoate
CID 116800049
2-(1-ethylpyrazol-4-yl)oxy-N-propylacetamide
CID 116804713
4-(1-ethylpyrazol-4-yl)oxybutan-1-amine
CID 116800659
4-[(1-ethylpyrazol-4-yl)oxymethyl]-5-methylthiophene-2-carboxylic acid
CID 116800042
ethyl (E)-4-(4-chloro-3-fluorophenoxy)but-2-enoate
CID 82706563
N-tert-butyl-2-(1-ethylpyrazol-4-yl)oxyacetamide
CID 116804669

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate?
The IUPAC name of ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate (CID 116800100) is ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate is CCOC(=O)/C=C/COc1cnn(CC)c1.
What is the InChIKey of ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate?
The InChIKey is LLJIDWCUMLDJAO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-13-9-10(8-12-13)16-7-5-6-11(14)15-4-2/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate?
ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate is sourced from PubChem (CID 116800100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).