5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole

C13H15F3N2O2 — CID 168907330

IUPAC5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1=CCC2(CC1)OCCO2
InChIInChI=1S/C13H15F3N2O2/c1-18-10(8-11(17-18)13(14,15)16)9-2-4-12(5-3-9)19-6-7-20-12/h2,8H,3-7H2,1H3
InChIKeyZCWAZACBJFLBRB-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.75
Rot. Bonds1

About 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole

5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 168907330) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID168907330
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1=CCC2(CC1)OCCO2
InChIInChI=1S/C13H15F3N2O2/c1-18-10(8-11(17-18)13(14,15)16)9-2-4-12(5-3-9)19-6-7-20-12/h2,8H,3-7H2,1H3
InChIKeyZCWAZACBJFLBRB-UHFFFAOYSA-N
XLogP2.75
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 168907330) is 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1C1=CCC2(CC1)OCCO2.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is ZCWAZACBJFLBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-18-10(8-11(17-18)13(14,15)16)9-2-4-12(5-3-9)19-6-7-20-12/h2,8H,3-7H2,1H3.
What are the key properties of 5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 288.27 g/mol, XLogP of 2.75, 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]dec-7-en-8-yl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168907330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).