4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

C22H20F3N3O4 — CID 163216618

IUPAC4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(COc2ccc(C3CC(=O)Nc4[nH]ncc43)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O4/c1-30-14-5-3-13(17(8-14)22(23,24)25)11-32-18-6-4-12(7-19(18)31-2)15-9-20(29)27-21-16(15)10-26-28-21/h3-8,10,15H,9,11H2,1-2H3,(H2,26,27,28,29)
InChIKeyKHTGVXXFEDNKNO-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.50
Rot. Bonds6

About 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 163216618) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID163216618
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(COc2ccc(C3CC(=O)Nc4[nH]ncc43)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O4/c1-30-14-5-3-13(17(8-14)22(23,24)25)11-32-18-6-4-12(7-19(18)31-2)15-9-20(29)27-21-16(15)10-26-28-21/h3-8,10,15H,9,11H2,1-2H3,(H2,26,27,28,29)
InChIKeyKHTGVXXFEDNKNO-UHFFFAOYSA-N
XLogP4.50
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 163216618) is 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is COc1ccc(COc2ccc(C3CC(=O)Nc4[nH]ncc43)cc2OC)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is KHTGVXXFEDNKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-30-14-5-3-13(17(8-14)22(23,24)25)11-32-18-6-4-12(7-19(18)31-2)15-9-20(29)27-21-16(15)10-26-28-21/h3-8,10,15H,9,11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 447.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 163216618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).