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

C15H23F3N4O2 — CID 136996870

IUPAC4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCC(CCCNC)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C15H23F3N4O2/c1-3-5-9(6-4-7-19-2)12-11-13(22-21-12)20-10(23)8-14(11,24)15(16,17)18/h9,19,24H,3-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyAJWMZRHRLKLDOT-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.39
Rot. Bonds7

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

4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136996870) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136996870
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCC(CCCNC)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2
InChIInChI=1S/C15H23F3N4O2/c1-3-5-9(6-4-7-19-2)12-11-13(22-21-12)20-10(23)8-14(11,24)15(16,17)18/h9,19,24H,3-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyAJWMZRHRLKLDOT-UHFFFAOYSA-N
XLogP2.39
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951100
7-ethyl-3-[(2E)-hexa-2,4-dien-2-yl]-4-hydroxy-4-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-b]pyridin-6-one
CID 123430563
3-cyclopropyl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136070355
4-hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one trifluoroacetate
CID 136951034
4-Hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136951035
[6-oxo-3-piperidin-4-yl-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl] 2,2,2-trifluoroacetate
CID 136951036
4-hydroxy-3-(piperidin-4-yl)-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one hydrochloride
CID 136951072
4-hydroxy-3-[(1S)-1-[(3S)-piperidin-3-yl]ethyl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951653
3-(cyclohexylmethyl)-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951654
3-heptan-3-yl-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951666
4-hydroxy-3-(1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951679
4-hydroxy-3-(2-methyl-1-phenylpropyl)-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951680

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136996870) is 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CCCC(CCCNC)c1[nH]nc2c1C(O)(C(F)(F)F)CC(=O)N2.
What is the InChIKey of 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is AJWMZRHRLKLDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-3-5-9(6-4-7-19-2)12-11-13(22-21-12)20-10(23)8-14(11,24)15(16,17)18/h9,19,24H,3-8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 348.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(methylamino)heptan-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136996870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).