1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole

C13H20N2O2 — CID 123195691

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole
SMILESCCc1cnn(C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C13H20N2O2/c1-2-11-9-14-15(10-11)12-3-5-13(6-4-12)16-7-8-17-13/h9-10,12H,2-8H2,1H3
InChIKeyFTMLKZVPIHFVNA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.30
Rot. Bonds2

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole

1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole (PubChem CID 123195691) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole
PubChem CID123195691
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole
SMILESCCc1cnn(C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C13H20N2O2/c1-2-11-9-14-15(10-11)12-3-5-13(6-4-12)16-7-8-17-13/h9-10,12H,2-8H2,1H3
InChIKeyFTMLKZVPIHFVNA-UHFFFAOYSA-N
XLogP2.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole (CID 123195691) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole is CCc1cnn(C2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole?
The InChIKey is FTMLKZVPIHFVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-11-9-14-15(10-11)12-3-5-13(6-4-12)16-7-8-17-13/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole has a molecular weight of 236.31 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-ethylpyrazole is sourced from PubChem (CID 123195691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).