1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole

C12H15F3N2O — CID 170107830

IUPAC1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC1CC2CC(c3cc(C(F)(F)F)nn3C)C1O2
InChIInChI=1S/C12H15F3N2O/c1-6-3-7-4-8(11(6)18-7)9-5-10(12(13,14)15)16-17(9)2/h5-8,11H,3-4H2,1-2H3
InChIKeyQTGSMRLBGLPLRX-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.72
Rot. Bonds1

About 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole

1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 170107830) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID170107830
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC1CC2CC(c3cc(C(F)(F)F)nn3C)C1O2
InChIInChI=1S/C12H15F3N2O/c1-6-3-7-4-8(11(6)18-7)9-5-10(12(13,14)15)16-17(9)2/h5-8,11H,3-4H2,1-2H3
InChIKeyQTGSMRLBGLPLRX-UHFFFAOYSA-N
XLogP2.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole with MolForge

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Related Compounds

1-(3,3-Difluorocyclobutyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
CID 123619943
1-(3,3-Difluorocyclopentyl)-3-ethyl-5-(oxolan-3-yl)pyrazole
CID 123910824
1-(3,3-Difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole
CID 134316874
1-(3,3-Difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole
CID 134316932
1-(3,3-Difluorocyclopentyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane
CID 144669773
1-(3,3-Difluorocyclobutyl)-3-methyl-5-(oxolan-3-yl)pyrazole;ethane
CID 144669776
1-methyl-3-(trifluoromethyl)-5-[(Z)-1,1,1-trifluoro-3-[(1R)-1-propan-2-yloxyethyl]hept-4-en-2-yl]pyrazole
CID 162611641
1-Methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
CID 170107541
1-Methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
CID 170107780
1-[(2,5-Dimethylpyrazol-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 65875988
1-[(3-Ethyl-1-methylpyrazol-5-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 65876189
1-[(1,3-Diethylpyrazol-5-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 65876190

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole (CID 170107830) is 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole is CC1CC2CC(c3cc(C(F)(F)F)nn3C)C1O2.
What is the InChIKey of 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is QTGSMRLBGLPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-6-3-7-4-8(11(6)18-7)9-5-10(12(13,14)15)16-17(9)2/h5-8,11H,3-4H2,1-2H3.
What are the key properties of 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 260.26 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170107830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).