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

C23H22F3N3O4 — CID 163216624

IUPAC7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one
SMILESCOc1cc(C2CC(=O)Nc3cn[nH]c32)ccc1OCc1ccc(CCO)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O4/c1-32-20-9-14(16-10-21(31)28-18-11-27-29-22(16)18)4-5-19(20)33-12-15-3-2-13(6-7-30)8-17(15)23(24,25)26/h2-5,8-9,11,16,30H,6-7,10,12H2,1H3,(H,27,29)(H,28,31)
InChIKeyZOHMVHXWCKYAHL-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.03
Rot. Bonds7

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

7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one (PubChem CID 163216624) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one
PubChem CID163216624
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one
SMILESCOc1cc(C2CC(=O)Nc3cn[nH]c32)ccc1OCc1ccc(CCO)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O4/c1-32-20-9-14(16-10-21(31)28-18-11-27-29-22(16)18)4-5-19(20)33-12-15-3-2-13(6-7-30)8-17(15)23(24,25)26/h2-5,8-9,11,16,30H,6-7,10,12H2,1H3,(H,27,29)(H,28,31)
InChIKeyZOHMVHXWCKYAHL-UHFFFAOYSA-N
XLogP4.03
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one?
The IUPAC name of 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one (CID 163216624) is 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one is COc1cc(C2CC(=O)Nc3cn[nH]c32)ccc1OCc1ccc(CCO)cc1C(F)(F)F.
What is the InChIKey of 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one?
The InChIKey is ZOHMVHXWCKYAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-32-20-9-14(16-10-21(31)28-18-11-27-29-22(16)18)4-5-19(20)33-12-15-3-2-13(6-7-30)8-17(15)23(24,25)26/h2-5,8-9,11,16,30H,6-7,10,12H2,1H3,(H,27,29)(H,28,31).
What are the key properties of 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one?
7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one has a molecular weight of 461.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(2-hydroxyethyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,6,7-tetrahydropyrazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 163216624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).