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

C16H23F3N2O2 — CID 168907169

IUPAC1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H23F3N2O2/c1-14(2,3)21-12(10-13(20-21)16(17,18)19)11-4-6-15(7-5-11)22-8-9-23-15/h10-11H,4-9H2,1-3H3
InChIKeyMXXOTSLMOCUNLK-UHFFFAOYSA-N
MW332.37 g/mol
LogP4.06
Rot. Bonds1

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

1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 168907169) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole
PubChem CID168907169
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H23F3N2O2/c1-14(2,3)21-12(10-13(20-21)16(17,18)19)11-4-6-15(7-5-11)22-8-9-23-15/h10-11H,4-9H2,1-3H3
InChIKeyMXXOTSLMOCUNLK-UHFFFAOYSA-N
XLogP4.06
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole (CID 168907169) is 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole is CC(C)(C)n1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is MXXOTSLMOCUNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-14(2,3)21-12(10-13(20-21)16(17,18)19)11-4-6-15(7-5-11)22-8-9-23-15/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 332.37 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168907169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).