4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C17H18F3N3O2 — CID 136951680

IUPAC4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)C(c1ccccc1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C17H18F3N3O2/c1-9(2)12(10-6-4-3-5-7-10)14-13-15(23-22-14)21-11(24)8-16(13,25)17(18,19)20/h3-7,9,12,25H,8H2,1-2H3,(H2,21,22,23,24)
InChIKeyQWBVKDFTAVRLMX-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.29
Rot. Bonds3

About 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951680) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951680
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)C(c1ccccc1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C17H18F3N3O2/c1-9(2)12(10-6-4-3-5-7-10)14-13-15(23-22-14)21-11(24)8-16(13,25)17(18,19)20/h3-7,9,12,25H,8H2,1-2H3,(H2,21,22,23,24)
InChIKeyQWBVKDFTAVRLMX-UHFFFAOYSA-N
XLogP3.29
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluorophenyl)-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 3244445
4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070343
4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136245967
4-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile
CID 136951028
4-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951059
3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile
CID 136951066
4-Hydroxy-4-(trifluoromethyl)-3-{1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl}-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136951080
3-[1-(4-fluorophenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951083
5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide
CID 136951092
4-hydroxy-3-[1-(6-methylpyridin-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951093
3-(3-Fluoro-phenyl)-4-hydroxy-4-trifluoromethyl-1,4,5,7-tetrahydro-pyrazolo[3,4-b]pyridin-6-one
CID 136058449
4-hydroxy-3-(4-methoxyphenyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070344

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951680) is 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CC(C)C(c1ccccc1)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2.
What is the InChIKey of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is QWBVKDFTAVRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-9(2)12(10-6-4-3-5-7-10)14-13-15(23-22-14)21-11(24)8-16(13,25)17(18,19)20/h3-7,9,12,25H,8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 353.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).