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

C12H17F3N2O — CID 122633457

IUPAC5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C12H17F3N2O/c1-9-8-11(12(13,14)15)16-17(9)5-2-10-3-6-18-7-4-10/h8,10H,2-7H2,1H3
InChIKeyMCBCSTBESDHUOS-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.03
Rot. Bonds3

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

5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (PubChem CID 122633457) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
PubChem CID122633457
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1CCC1CCOCC1
InChIInChI=1S/C12H17F3N2O/c1-9-8-11(12(13,14)15)16-17(9)5-2-10-3-6-18-7-4-10/h8,10H,2-7H2,1H3
InChIKeyMCBCSTBESDHUOS-UHFFFAOYSA-N
XLogP3.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.03
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 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (CID 122633457) is 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is Cc1cc(C(F)(F)F)nn1CCC1CCOCC1.
What is the InChIKey of 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is MCBCSTBESDHUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-9-8-11(12(13,14)15)16-17(9)5-2-10-3-6-18-7-4-10/h8,10H,2-7H2,1H3.
What are the key properties of 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 262.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 122633457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).