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

C24H24F3N3O3 — CID 155466414

IUPAC4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3[nH]ncc32)ccc1COc1ccc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N3O3/c1-13(2)14-6-7-20(19(8-14)24(25,26)27)33-12-16-5-4-15(9-21(16)32-3)17-10-22(31)29-23-18(17)11-28-30-23/h4-9,11,13,17H,10,12H2,1-3H3,(H2,28,29,30,31)
InChIKeyFSJLHAMNRSMFBD-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.61
Rot. Bonds6

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

4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 155466414) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID155466414
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3[nH]ncc32)ccc1COc1ccc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N3O3/c1-13(2)14-6-7-20(19(8-14)24(25,26)27)33-12-16-5-4-15(9-21(16)32-3)17-10-22(31)29-23-18(17)11-28-30-23/h4-9,11,13,17H,10,12H2,1-3H3,(H2,28,29,30,31)
InChIKeyFSJLHAMNRSMFBD-UHFFFAOYSA-N
XLogP5.61
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 155466414) is 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is COc1cc(C2CC(=O)Nc3[nH]ncc32)ccc1COc1ccc(C(C)C)cc1C(F)(F)F.
What is the InChIKey of 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is FSJLHAMNRSMFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-13(2)14-6-7-20(19(8-14)24(25,26)27)33-12-16-5-4-15(9-21(16)32-3)17-10-22(31)29-23-18(17)11-28-30-23/h4-9,11,13,17H,10,12H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 459.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 155466414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).