ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate

C12H18N2O3 — CID 103572842

IUPACethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
SMILESCCCn1cc(C(=O)CCC(=O)OCC)cn1
InChIInChI=1S/C12H18N2O3/c1-3-7-14-9-10(8-13-14)11(15)5-6-12(16)17-4-2/h8-9H,3-7H2,1-2H3
InChIKeyGVXUQSXJBKSEKI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.82
Rot. Bonds7

About ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate

ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate (PubChem CID 103572842) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
PubChem CID103572842
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
SMILESCCCn1cc(C(=O)CCC(=O)OCC)cn1
InChIInChI=1S/C12H18N2O3/c1-3-7-14-9-10(8-13-14)11(15)5-6-12(16)17-4-2/h8-9H,3-7H2,1-2H3
InChIKeyGVXUQSXJBKSEKI-UHFFFAOYSA-N
XLogP1.82
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate (CID 103572842) is ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate is CCCn1cc(C(=O)CCC(=O)OCC)cn1.
What is the InChIKey of ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate?
The InChIKey is GVXUQSXJBKSEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-7-14-9-10(8-13-14)11(15)5-6-12(16)17-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate?
ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate has a molecular weight of 238.29 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate is sourced from PubChem (CID 103572842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).