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

C21H18F3N3O2 — CID 68721768

IUPAC2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
SMILESCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C21H18F3N3O2/c1-2-27-11-14-9-17(6-7-18(14)20(27)28)29-12-15-10-25-26-19(15)13-4-3-5-16(8-13)21(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,26)
InChIKeyNMYRKHIFRMRADZ-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.65
Rot. Bonds5

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

2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one (PubChem CID 68721768) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
PubChem CID68721768
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
SMILESCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1=O
InChIInChI=1S/C21H18F3N3O2/c1-2-27-11-14-9-17(6-7-18(14)20(27)28)29-12-15-10-25-26-19(15)13-4-3-5-16(8-13)21(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,26)
InChIKeyNMYRKHIFRMRADZ-UHFFFAOYSA-N
XLogP4.65
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174592138
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
5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174592079
N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484566
5-[(4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 67435089
5-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174606962
2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174606935
4-bromo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 61394933
5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 53472126
7-ethyl-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 157017965

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one (CID 68721768) is 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one is CCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1=O.
What is the InChIKey of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
The InChIKey is NMYRKHIFRMRADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-2-27-11-14-9-17(6-7-18(14)20(27)28)29-12-15-10-25-26-19(15)13-4-3-5-16(8-13)21(22,23)24/h3-10H,2,11-12H2,1H3,(H,25,26).
What are the key properties of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one?
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one has a molecular weight of 401.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 68721768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).