2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde

C22H20F3N3O2 — CID 174592138

IUPAC2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1C=O
InChIInChI=1S/C22H20F3N3O2/c1-2-28-11-15-9-18(6-7-19(15)20(28)12-29)30-13-16-10-26-27-21(16)14-4-3-5-17(8-14)22(23,24)25/h3-10,12,20H,2,11,13H2,1H3,(H,26,27)
InChIKeyRJXUMZVUAKPXGM-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.75
Rot. Bonds6

About 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde

2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174592138) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174592138
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1C=O
InChIInChI=1S/C22H20F3N3O2/c1-2-28-11-15-9-18(6-7-19(15)20(28)12-29)30-13-16-10-26-27-21(16)14-4-3-5-17(8-14)22(23,24)25/h3-10,12,20H,2,11,13H2,1H3,(H,26,27)
InChIKeyRJXUMZVUAKPXGM-UHFFFAOYSA-N
XLogP4.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174592079
5-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174606962
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68721768
2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174606935
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484566
2-(4,4,4-trifluorobutyl)-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 87549497
4-bromo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazole
CID 61394933
5-ethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]thiophene-2-carbaldehyde
CID 19621706
5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174426822
4-ethyl-5-(3-fluorophenyl)-1H-pyrazole
CID 143699505
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde (CID 174592138) is 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde is CCN1Cc2cc(OCc3cn[nH]c3-c3cccc(C(F)(F)F)c3)ccc2C1C=O.
What is the InChIKey of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is RJXUMZVUAKPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-2-28-11-15-9-18(6-7-19(15)20(28)12-29)30-13-16-10-26-27-21(16)14-4-3-5-17(8-14)22(23,24)25/h3-10,12,20H,2,11,13H2,1H3,(H,26,27).
What are the key properties of 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde?
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 415.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174592138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).