5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C15H21F3N2O2 — CID 168907074

IUPAC5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H21F3N2O2/c1-10(2)20-12(9-13(19-20)15(16,17)18)11-3-5-14(6-4-11)21-7-8-22-14/h9-11H,3-8H2,1-2H3
InChIKeyZQJGWUFNACYBMK-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.88
Rot. Bonds2

About 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 168907074) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID168907074
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H21F3N2O2/c1-10(2)20-12(9-13(19-20)15(16,17)18)11-3-5-14(6-4-11)21-7-8-22-14/h9-11H,3-8H2,1-2H3
InChIKeyZQJGWUFNACYBMK-UHFFFAOYSA-N
XLogP3.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 168907074) is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is ZQJGWUFNACYBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10(2)20-12(9-13(19-20)15(16,17)18)11-3-5-14(6-4-11)21-7-8-22-14/h9-11H,3-8H2,1-2H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 318.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168907074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).