2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol

C12H20F3N3O — CID 83091811

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol
SMILESCn1cc(C(CO)NCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)10-8(5-18(4)17-10)9(6-19)16-7-12(13,14)15/h5,9,16,19H,6-7H2,1-4H3
InChIKeyFFNJEGDHSXFBKY-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.90
Rot. Bonds4

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol (PubChem CID 83091811) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol
PubChem CID83091811
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol
SMILESCn1cc(C(CO)NCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)10-8(5-18(4)17-10)9(6-19)16-7-12(13,14)15/h5,9,16,19H,6-7H2,1-4H3
InChIKeyFFNJEGDHSXFBKY-UHFFFAOYSA-N
XLogP1.90
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-Isopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethanol
CID 118344007
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]-2-methylpentane-1,3-diol
CID 141407050
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-methylbutane-1,3-diol
CID 141407051
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]-2-methylhexane-1,3-diol
CID 141407052
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]pentane-1,3-diol
CID 141407058
2-[3-(Difluoromethyl)-1-ethylpyrazol-4-yl]-2-methylheptane-1,3-diol
CID 141407060
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-methylpentane-1,3-diol
CID 141407061
2-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-methylhexane-1,3-diol
CID 141407062
2,2-Difluoro-2-(1-methyl-4-propan-2-ylpyrazol-5-yl)ethanol
CID 146645478
2-(1,4-Dimethylpyrazol-5-yl)-2,2-difluoroethanol;ethane
CID 153599984
3-[1-(2-Methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
CID 75499149
3-[1-Cyclopentyl-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
CID 75505874

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol (CID 83091811) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol is Cn1cc(C(CO)NCC(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol?
The InChIKey is FFNJEGDHSXFBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-11(2,3)10-8(5-18(4)17-10)9(6-19)16-7-12(13,14)15/h5,9,16,19H,6-7H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol has a molecular weight of 279.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol is sourced from PubChem (CID 83091811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).