1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone

C20H18F3N3O3 — CID 177136260

IUPAC1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1c2ccc(-c3c(C)cc(C(F)(F)F)cc3O)nc2nn1C1CCOC1
InChIInChI=1S/C20H18F3N3O3/c1-10-7-12(20(21,22)23)8-16(28)17(10)15-4-3-14-18(11(2)27)26(25-19(14)24-15)13-5-6-29-9-13/h3-4,7-8,13,28H,5-6,9H2,1-2H3
InChIKeyVVGRFBYCRHPCHL-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.30
Rot. Bonds3

About 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone

1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone (PubChem CID 177136260) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
PubChem CID177136260
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
SMILESCC(=O)c1c2ccc(-c3c(C)cc(C(F)(F)F)cc3O)nc2nn1C1CCOC1
InChIInChI=1S/C20H18F3N3O3/c1-10-7-12(20(21,22)23)8-16(28)17(10)15-4-3-14-18(11(2)27)26(25-19(14)24-15)13-5-6-29-9-13/h3-4,7-8,13,28H,5-6,9H2,1-2H3
InChIKeyVVGRFBYCRHPCHL-UHFFFAOYSA-N
XLogP4.30
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223099
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223166
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
CID 177136568
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
1-ethyl-4-[[3-(1-hydroxyethyl)-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]methyl]pyrrolidin-2-one
CID 176821621
2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305
(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-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-5-yl)-5-(trifluoromethyl)phenol;2,2,2-trifluoroacetic acid
CID 170171974
2-[2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 175894294
5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol
CID 177136140
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone?
The IUPAC name of 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone (CID 177136260) is 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone?
The canonical SMILES for 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone is CC(=O)c1c2ccc(-c3c(C)cc(C(F)(F)F)cc3O)nc2nn1C1CCOC1.
What is the InChIKey of 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone?
The InChIKey is VVGRFBYCRHPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-10-7-12(20(21,22)23)8-16(28)17(10)15-4-3-14-18(11(2)27)26(25-19(14)24-15)13-5-6-29-9-13/h3-4,7-8,13,28H,5-6,9H2,1-2H3.
What are the key properties of 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone?
1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone has a molecular weight of 405.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 177136260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).