ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol

C17H18F3N3O — CID 177136418

IUPACethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
SMILESCC.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn(C)nc2n1
InChIInChI=1S/C15H12F3N3O.C2H6/c1-8-5-10(15(16,17)18)6-12(22)13(8)11-4-3-9-7-21(2)20-14(9)19-11;1-2/h3-7,22H,1-2H3;1-2H3
InChIKeyILFKJYXUMBCCKY-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.69
Rot. Bonds1

About ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol

ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol (PubChem CID 177136418) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Nameethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
PubChem CID177136418
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Nameethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
SMILESCC.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn(C)nc2n1
InChIInChI=1S/C15H12F3N3O.C2H6/c1-8-5-10(15(16,17)18)6-12(22)13(8)11-4-3-9-7-21(2)20-14(9)19-11;1-2/h3-7,22H,1-2H3;1-2H3
InChIKeyILFKJYXUMBCCKY-UHFFFAOYSA-N
XLogP4.69
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
CID 176821623
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223166
3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223099
1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
CID 177136260
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
2-[2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 175894294
3-methyl-2-(2-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
CID 177136568
4-[5-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 177221630
2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 172624548
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol (CID 177136418) is ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol is CC.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn(C)nc2n1.
What is the InChIKey of ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol?
The InChIKey is ILFKJYXUMBCCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O.C2H6/c1-8-5-10(15(16,17)18)6-12(22)13(8)11-4-3-9-7-21(2)20-14(9)19-11;1-2/h3-7,22H,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol?
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol has a molecular weight of 337.35 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177136418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).