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

C22H20F3N3O3 — CID 155466388

IUPAC4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3nn(C)cc32)ccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3/c1-28-11-16-15(10-20(29)26-21(16)27-28)13-7-8-18(19(9-13)30-2)31-12-14-5-3-4-6-17(14)22(23,24)25/h3-9,11,15H,10,12H2,1-2H3,(H,26,27,29)
InChIKeyNUECYLRARMGKNA-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.50
Rot. Bonds5

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

4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 155466388) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID155466388
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3nn(C)cc32)ccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3/c1-28-11-16-15(10-20(29)26-21(16)27-28)13-7-8-18(19(9-13)30-2)31-12-14-5-3-4-6-17(14)22(23,24)25/h3-9,11,15H,10,12H2,1-2H3,(H,26,27,29)
InChIKeyNUECYLRARMGKNA-UHFFFAOYSA-N
XLogP4.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (CID 155466388) is 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is COc1cc(C2CC(=O)Nc3nn(C)cc32)ccc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is NUECYLRARMGKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-28-11-16-15(10-20(29)26-21(16)27-28)13-7-8-18(19(9-13)30-2)31-12-14-5-3-4-6-17(14)22(23,24)25/h3-9,11,15H,10,12H2,1-2H3,(H,26,27,29).
What are the key properties of 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 431.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 155466388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).