5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one

C21H18F3N3O3 — CID 68722564

IUPAC5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cn[nH]c3-c3ccccc3)cc2CN1CCOC(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-9-8-27-12-15-10-17(6-7-18(15)20(27)28)29-13-16-11-25-26-19(16)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,25,26)
InChIKeyHUNWQKOPIQJXQF-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.15
Rot. Bonds7

About 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one

5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one (PubChem CID 68722564) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
PubChem CID68722564
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cn[nH]c3-c3ccccc3)cc2CN1CCOC(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c22-21(23,24)30-9-8-27-12-15-10-17(6-7-18(15)20(27)28)29-13-16-11-25-26-19(16)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,25,26)
InChIKeyHUNWQKOPIQJXQF-UHFFFAOYSA-N
XLogP4.15
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 67435089
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 87549497
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68721768
5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 53472126
2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174606935
2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
CID 53472170
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174592138
2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994050
5-methoxy-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 22594208
2-[6-[(4-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetamide
CID 10018501
5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174592079

Frequently Asked Questions

What is the IUPAC name of 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one (CID 68722564) is 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one is O=C1c2ccc(OCc3cn[nH]c3-c3ccccc3)cc2CN1CCOC(F)(F)F.
What is the InChIKey of 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
The InChIKey is HUNWQKOPIQJXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c22-21(23,24)30-9-8-27-12-15-10-17(6-7-18(15)20(27)28)29-13-16-11-25-26-19(16)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,25,26).
What are the key properties of 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one?
5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one has a molecular weight of 417.39 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 68722564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).