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

C22H20F3N3O2 — CID 68722195

IUPAC2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
SMILESCCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C22H20F3N3O2/c1-2-8-28-12-15-10-18(6-7-19(15)21(28)29)30-13-16-11-26-27-20(16)14-4-3-5-17(9-14)22(23,24)25/h3-7,9-11H,2,8,12-13H2,1H3,(H,26,27)
InChIKeyXGVQIUKODPKVJL-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.04
Rot. Bonds6

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

2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one (PubChem CID 68722195) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
PubChem CID68722195
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
SMILESCCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C22H20F3N3O2/c1-2-8-28-12-15-10-18(6-7-19(15)21(28)29)30-13-16-11-26-27-20(16)14-4-3-5-17(9-14)22(23,24)25/h3-7,9-11H,2,8,12-13H2,1H3,(H,26,27)
InChIKeyXGVQIUKODPKVJL-UHFFFAOYSA-N
XLogP5.04
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68721768
2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 87549497
5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 68722564
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174592138
5-[(4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 67435089
N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484566
5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174592079
2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
CID 53472170
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
5-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174606962
4-bromo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 61394933

Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one (CID 68722195) is 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one is CCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1=O.
What is the InChIKey of 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The InChIKey is XGVQIUKODPKVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-2-8-28-12-15-10-18(6-7-19(15)21(28)29)30-13-16-11-26-27-20(16)14-4-3-5-17(9-14)22(23,24)25/h3-7,9-11H,2,8,12-13H2,1H3,(H,26,27).
What are the key properties of 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one has a molecular weight of 415.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 68722195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).