ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate

C13H22N2O3 — CID 116799923

IUPACethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate
SMILESCCCC(Oc1cnn(C(C)C)c1)C(=O)OCC
InChIInChI=1S/C13H22N2O3/c1-5-7-12(13(16)17-6-2)18-11-8-14-15(9-11)10(3)4/h8-10,12H,5-7H2,1-4H3
InChIKeyVGEUQCHMGAMNTF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.57
Rot. Bonds7

About ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate

ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate (PubChem CID 116799923) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate.

Molecular Properties

Compound Nameethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate
PubChem CID116799923
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate
SMILESCCCC(Oc1cnn(C(C)C)c1)C(=O)OCC
InChIInChI=1S/C13H22N2O3/c1-5-7-12(13(16)17-6-2)18-11-8-14-15(9-11)10(3)4/h8-10,12H,5-7H2,1-4H3
InChIKeyVGEUQCHMGAMNTF-UHFFFAOYSA-N
XLogP2.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate?
The IUPAC name of ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate (CID 116799923) is ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate.
What is the SMILES notation for ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate?
The canonical SMILES for ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate is CCCC(Oc1cnn(C(C)C)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate?
The InChIKey is VGEUQCHMGAMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-7-12(13(16)17-6-2)18-11-8-14-15(9-11)10(3)4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate?
ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate has a molecular weight of 254.33 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate is sourced from PubChem (CID 116799923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).