[1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone

C23H18F3N3O4 — CID 143863931

IUPAC[1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone
SMILESO=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(O)c2)n1)N1CC2OCC3CC321
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)33-17-6-1-3-13(7-17)19-9-18(27-29(19)15-4-2-5-16(30)8-15)21(31)28-11-20-22(28)10-14(22)12-32-20/h1-9,14,20,30H,10-12H2
InChIKeyYWPGYZKJJFGKFA-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.76
Rot. Bonds4

About [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone

[1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone (PubChem CID 143863931) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone.

Molecular Properties

Compound Name[1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone
PubChem CID143863931
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name[1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone
SMILESO=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(O)c2)n1)N1CC2OCC3CC321
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)33-17-6-1-3-13(7-17)19-9-18(27-29(19)15-4-2-5-16(30)8-15)21(31)28-11-20-22(28)10-14(22)12-32-20/h1-9,14,20,30H,10-12H2
InChIKeyYWPGYZKJJFGKFA-UHFFFAOYSA-N
XLogP3.76
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone with MolForge

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Related Compounds

[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
CID 162600645
(3R)-N-[1-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 90657003
5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 162540510
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574656
N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide
CID 89476909
4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574646
[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone
CID 86574477
1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610665
1-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]thiazinane-4-carboxamide
CID 130286593
6-(1-adamantyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3]thiazole
CID 59031084
ethane;3-(trifluoromethoxy)phenol
CID 143201974
(3S)-N-[1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476956

Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone?
The IUPAC name of [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone (CID 143863931) is [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone.
What is the SMILES notation for [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone?
The canonical SMILES for [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone is O=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(O)c2)n1)N1CC2OCC3CC321.
What is the InChIKey of [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone?
The InChIKey is YWPGYZKJJFGKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c24-23(25,26)33-17-6-1-3-13(7-17)19-9-18(27-29(19)15-4-2-5-16(30)8-15)21(31)28-11-20-22(28)10-14(22)12-32-20/h1-9,14,20,30H,10-12H2.
What are the key properties of [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone?
[1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone has a molecular weight of 457.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone is sourced from PubChem (CID 143863931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).