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

C20H23F3N4O3 — CID 136951015

IUPAC3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCOc1ccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1
InChIInChI=1S/C20H23F3N4O3/c1-2-30-14-5-3-13(4-6-14)27-9-7-12(8-10-27)17-16-18(26-25-17)24-15(28)11-19(16,29)20(21,22)23/h3-6,12,29H,2,7-11H2,1H3,(H2,24,25,26,28)
InChIKeyOIXLRUCXZASFAD-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.28
Rot. Bonds4

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

3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951015) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136951015
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCOc1ccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1
InChIInChI=1S/C20H23F3N4O3/c1-2-30-14-5-3-13(4-6-14)27-9-7-12(8-10-27)17-16-18(26-25-17)24-15(28)11-19(16,29)20(21,22)23/h3-6,12,29H,2,7-11H2,1H3,(H2,24,25,26,28)
InChIKeyOIXLRUCXZASFAD-UHFFFAOYSA-N
XLogP3.28
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951015) is 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CCOc1ccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1.
What is the InChIKey of 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is OIXLRUCXZASFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-2-30-14-5-3-13(4-6-14)27-9-7-12(8-10-27)17-16-18(26-25-17)24-15(28)11-19(16,29)20(21,22)23/h3-6,12,29H,2,7-11H2,1H3,(H2,24,25,26,28).
What are the key properties of 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 424.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyphenyl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).