1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole

C16H27F3N2O — CID 129093252

IUPAC1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCCCCCCC(C)(C)c1cc(C(F)(F)F)nn1CCOC
InChIInChI=1S/C16H27F3N2O/c1-5-6-7-8-9-15(2,3)14-12-13(16(17,18)19)20-21(14)10-11-22-4/h12H,5-11H2,1-4H3
InChIKeyYESQIOQBINAQBE-UHFFFAOYSA-N
MW320.40 g/mol
LogP4.80
Rot. Bonds9

About 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole

1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 129093252) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID129093252
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCCCCCCC(C)(C)c1cc(C(F)(F)F)nn1CCOC
InChIInChI=1S/C16H27F3N2O/c1-5-6-7-8-9-15(2,3)14-12-13(16(17,18)19)20-21(14)10-11-22-4/h12H,5-11H2,1-4H3
InChIKeyYESQIOQBINAQBE-UHFFFAOYSA-N
XLogP4.80
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-Ditert-butyl-1-propan-2-ylpyrazole
CID 2742034
2-(3,5-Ditert-butylpyrazol-1-yl)ethanol
CID 43531678
N-ethyl-N-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-methoxyethanamine
CID 50982267
5-cyclopropyl-3-(difluoromethyl)-1-[(3S)-oxan-3-yl]pyrazole
CID 164630170
2-[(5-Tert-butyl-2-methylpyrazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 11381393
2-[[3-Tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57736346
5-Tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 58157367
5-Tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 58157377
5-Tert-butyl-1-ethyl-3-(trifluoromethyl)pyrazole
CID 58157455
5-Tert-butyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157467
3-Tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157486
1-Butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole
CID 58157496

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole (CID 129093252) is 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole is CCCCCCC(C)(C)c1cc(C(F)(F)F)nn1CCOC.
What is the InChIKey of 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is YESQIOQBINAQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O/c1-5-6-7-8-9-15(2,3)14-12-13(16(17,18)19)20-21(14)10-11-22-4/h12H,5-11H2,1-4H3.
What are the key properties of 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole?
1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 320.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5-(2-methyloctan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 129093252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).