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

C25H26F3N3O4 — CID 163216572

IUPAC4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3[nH]ncc32)ccc1OCc1ccc(CC(C)(C)O)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N3O4/c1-24(2,33)11-14-4-5-16(19(8-14)25(26,27)28)13-35-20-7-6-15(9-21(20)34-3)17-10-22(32)30-23-18(17)12-29-31-23/h4-9,12,17,33H,10-11,13H2,1-3H3,(H2,29,30,31,32)
InChIKeyWCHNAEDDSAXBPG-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.80
Rot. Bonds7

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

4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 163216572) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID163216572
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3[nH]ncc32)ccc1OCc1ccc(CC(C)(C)O)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N3O4/c1-24(2,33)11-14-4-5-16(19(8-14)25(26,27)28)13-35-20-7-6-15(9-21(20)34-3)17-10-22(32)30-23-18(17)12-29-31-23/h4-9,12,17,33H,10-11,13H2,1-3H3,(H2,29,30,31,32)
InChIKeyWCHNAEDDSAXBPG-UHFFFAOYSA-N
XLogP4.80
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 163216572) is 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is COc1cc(C2CC(=O)Nc3[nH]ncc32)ccc1OCc1ccc(CC(C)(C)O)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WCHNAEDDSAXBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-24(2,33)11-14-4-5-16(19(8-14)25(26,27)28)13-35-20-7-6-15(9-21(20)34-3)17-10-22(32)30-23-18(17)12-29-31-23/h4-9,12,17,33H,10-11,13H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 489.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 163216572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).