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

C13H17F3N2O2 — CID 168906982

IUPAC5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H17F3N2O2/c1-18-10(8-11(17-18)13(14,15)16)9-2-4-12(5-3-9)19-6-7-20-12/h8-9H,2-7H2,1H3
InChIKeyJWQQFGSEAIDLRT-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.84
Rot. Bonds1

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

5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 168906982) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID168906982
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H17F3N2O2/c1-18-10(8-11(17-18)13(14,15)16)9-2-4-12(5-3-9)19-6-7-20-12/h8-9H,2-7H2,1H3
InChIKeyJWQQFGSEAIDLRT-UHFFFAOYSA-N
XLogP2.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168907042
5-(1,4-Dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168907074
1-Tert-butyl-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole
CID 168907169
1-Tert-butyl-3-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole
CID 168907217
5-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 168907330
1-Methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
CID 170107780
1-Methyl-5-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
CID 116861977
1-(1,4-dioxa-spiro[4.5]dec-8-yl)-3,5-diisopropyl-1H-pyrazole
CID 58256813
3-(1,4-Dioxaspiro[4.5]decan-8-yl)-1,5-dimethylpyrazole
CID 169320917
3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-1,5-dimethylpyrazole
CID 169321039
3-(1,4-Dioxaspiro[4.5]decan-8-yl)-1-ethyl-5-methylpyrazole
CID 169321188
1,3-Dimethyl-5-(oxan-4-ylmethyl)pyrazole
CID 170203722

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 168906982) is 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is JWQQFGSEAIDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-18-10(8-11(17-18)13(14,15)16)9-2-4-12(5-3-9)19-6-7-20-12/h8-9H,2-7H2,1H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 290.28 g/mol, XLogP of 2.84, 1 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-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168906982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).