ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate

C12H18N2O4 — CID 114273816

IUPACethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate
SMILESCCCOc1cnn(CC(=O)CC(=O)OCC)c1
InChIInChI=1S/C12H18N2O4/c1-3-5-18-11-7-13-14(9-11)8-10(15)6-12(16)17-4-2/h7,9H,3-6,8H2,1-2H3
InChIKeyJRHPWOZXMZJTKN-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.19
Rot. Bonds8

About ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate

ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate (PubChem CID 114273816) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate
PubChem CID114273816
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate
SMILESCCCOc1cnn(CC(=O)CC(=O)OCC)c1
InChIInChI=1S/C12H18N2O4/c1-3-5-18-11-7-13-14(9-11)8-10(15)6-12(16)17-4-2/h7,9H,3-6,8H2,1-2H3
InChIKeyJRHPWOZXMZJTKN-UHFFFAOYSA-N
XLogP1.19
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate?
The IUPAC name of ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate (CID 114273816) is ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate is CCCOc1cnn(CC(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate?
The InChIKey is JRHPWOZXMZJTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-18-11-7-13-14(9-11)8-10(15)6-12(16)17-4-2/h7,9H,3-6,8H2,1-2H3.
What are the key properties of ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate?
ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate has a molecular weight of 254.29 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(4-propoxypyrazol-1-yl)butanoate is sourced from PubChem (CID 114273816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).