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

C15H20F3N3O2 — CID 136951685

IUPAC3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2)C1CCCCC1
InChIInChI=1S/C15H20F3N3O2/c1-8(9-5-3-2-4-6-9)12-11-13(21-20-12)19-10(22)7-14(11,23)15(16,17)18/h8-9,23H,2-7H2,1H3,(H2,19,20,21,22)
InChIKeyWDTOJNFFJUZOEC-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.19
Rot. Bonds2

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

3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951685) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951685
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2)C1CCCCC1
InChIInChI=1S/C15H20F3N3O2/c1-8(9-5-3-2-4-6-9)12-11-13(21-20-12)19-10(22)7-14(11,23)15(16,17)18/h8-9,23H,2-7H2,1H3,(H2,19,20,21,22)
InChIKeyWDTOJNFFJUZOEC-UHFFFAOYSA-N
XLogP3.19
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070343
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-methylphenyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070347
3-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070356
3-cyclopropyl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070355
4-hydroxy-5-methyl-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070362
5-ethyl-4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070363
3-benzyl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070366
4-hydroxy-3-(1-phenylethyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136665715
(4R)-4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136932696
(4R)-3-(3-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136932697
(4S)-4-hydroxy-3-phenyl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136932703

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951685) is 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CC(c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2)C1CCCCC1.
What is the InChIKey of 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is WDTOJNFFJUZOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-8(9-5-3-2-4-6-9)12-11-13(21-20-12)19-10(22)7-14(11,23)15(16,17)18/h8-9,23H,2-7H2,1H3,(H2,19,20,21,22).
What are the key properties of 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 331.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).