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

C21H17F4N3O3 — CID 163216576

IUPAC4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3[nH]ncc32)cc(F)c1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O3/c1-30-17-7-12(13-8-18(29)27-20-14(13)9-26-28-20)6-16(22)19(17)31-10-11-4-2-3-5-15(11)21(23,24)25/h2-7,9,13H,8,10H2,1H3,(H2,26,27,28,29)
InChIKeyNEUGSKDNWPMWCU-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.63
Rot. Bonds5

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

4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 163216576) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID163216576
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3[nH]ncc32)cc(F)c1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O3/c1-30-17-7-12(13-8-18(29)27-20-14(13)9-26-28-20)6-16(22)19(17)31-10-11-4-2-3-5-15(11)21(23,24)25/h2-7,9,13H,8,10H2,1H3,(H2,26,27,28,29)
InChIKeyNEUGSKDNWPMWCU-UHFFFAOYSA-N
XLogP4.63
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 163216576) is 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is COc1cc(C2CC(=O)Nc3[nH]ncc32)cc(F)c1OCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NEUGSKDNWPMWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-30-17-7-12(13-8-18(29)27-20-14(13)9-26-28-20)6-16(22)19(17)31-10-11-4-2-3-5-15(11)21(23,24)25/h2-7,9,13H,8,10H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 435.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 163216576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).