ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole

C14H23F3N2O — CID 144862601

IUPACethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESCC.Cc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C12H17F3N2O.C2H6/c1-9-8-11(12(13,14)15)16-17(9)5-2-10-3-6-18-7-4-10;1-2/h8,10H,2-7H2,1H3;1-2H3
InChIKeyDTEWNNNFBNAKOM-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.05
Rot. Bonds3

About ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole

ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (PubChem CID 144862601) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
PubChem CID144862601
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Nameethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESCC.Cc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C12H17F3N2O.C2H6/c1-9-8-11(12(13,14)15)16-17(9)5-2-10-3-6-18-7-4-10;1-2/h8,10H,2-7H2,1H3;1-2H3
InChIKeyDTEWNNNFBNAKOM-UHFFFAOYSA-N
XLogP4.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2,5-Dimethylpyrazol-3-yl)methyl]-4,4-difluoropiperidin-3-yl]methanol
CID 124051235
1-[4,4-Difluoro-3-(methoxymethyl)piperidin-1-YL]-2-(3,5-dimethyl-1H-pyrazol-1-YL)ethan-1-one
CID 124051285
5-cyclopropyl-3-(difluoromethyl)-1-[(3S)-oxan-3-yl]pyrazole
CID 164630170
4-Tert-butyl-3-(difluoromethyl)-5-methyl-1-(oxan-2-yl)pyrazole
CID 57813036
1-(tetrahydro-2H-pyran-2-yl)-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole
CID 67467374
[2-(Oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]methanamine
CID 68033243
1-(Cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
CID 70919591
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
3-[Chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
CID 71190457
5-Methyl-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole
CID 71273838
3-(Difluoromethyl)-4,5-dimethyl-1-(oxan-2-yl)pyrazole
CID 89861413

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (CID 144862601) is ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is CC.Cc1cc(C(F)(F)F)nn1CCC1CCOCC1.
What is the InChIKey of ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is DTEWNNNFBNAKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O.C2H6/c1-9-8-11(12(13,14)15)16-17(9)5-2-10-3-6-18-7-4-10;1-2/h8,10H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 292.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 144862601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).