4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

C11H15F3N2O — CID 142466592

IUPAC4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(C2CCOCC2)c1C
InChIInChI=1S/C11H15F3N2O/c1-7-8(2)16(9-3-5-17-6-4-9)15-10(7)11(12,13)14/h9H,3-6H2,1-2H3
InChIKeyUVJCVJLRWRHTCN-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.87
Rot. Bonds1

About 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole

4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 142466592) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
PubChem CID142466592
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(C2CCOCC2)c1C
InChIInChI=1S/C11H15F3N2O/c1-7-8(2)16(9-3-5-17-6-4-9)15-10(7)11(12,13)14/h9H,3-6H2,1-2H3
InChIKeyUVJCVJLRWRHTCN-UHFFFAOYSA-N
XLogP2.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Tert-butyl-3-(difluoromethyl)-5-methyl-1-(oxan-2-yl)pyrazole
CID 57813036
3,4,5-Trimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 57871986
2-[3,4-Dimethyl-5-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 58514645
4-Tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole
CID 58901624
4-Ethyl-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 68179881
2-[4,5-Dimethyl-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 70669464
1,4-Diethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 70988309
3-(Difluoromethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
CID 70988458
3-(1,1-Difluoroethyl)-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
CID 71143397
2-[4-Ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 71190456
3-[Chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
CID 71190457
2-[4-Methyl-3,5-bis(trifluoromethyl)pyrazol-1-yl]ethanol
CID 88882444

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole (CID 142466592) is 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is Cc1c(C(F)(F)F)nn(C2CCOCC2)c1C.
What is the InChIKey of 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UVJCVJLRWRHTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-7-8(2)16(9-3-5-17-6-4-9)15-10(7)11(12,13)14/h9H,3-6H2,1-2H3.
What are the key properties of 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole?
4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 248.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 142466592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).