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

C21H20ClN3O2 — CID 174592079

IUPAC5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(Cl)c3)ccc2C1C=O
InChIInChI=1S/C21H20ClN3O2/c1-2-25-11-15-9-18(6-7-19(15)20(25)12-26)27-13-16-10-23-24-21(16)14-4-3-5-17(22)8-14/h3-10,12,20H,2,11,13H2,1H3,(H,23,24)
InChIKeyCKRARWFWNLLUJF-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.38
Rot. Bonds6

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

5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174592079) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174592079
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCN1Cc2cc(OCc3cn[nH]c3-c3cccc(Cl)c3)ccc2C1C=O
InChIInChI=1S/C21H20ClN3O2/c1-2-25-11-15-9-18(6-7-19(15)20(25)12-26)27-13-16-10-23-24-21(16)14-4-3-5-17(22)8-14/h3-10,12,20H,2,11,13H2,1H3,(H,23,24)
InChIKeyCKRARWFWNLLUJF-UHFFFAOYSA-N
XLogP4.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.38
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-(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]-1,3-dihydroisoindole-1-carbaldehyde
CID 174592138
2-(3-methylbutyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methoxy]-1,3-dihydroisoindole-1-carbaldehyde
CID 174606935
2-ethyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68721768
2-propyl-5-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-3H-isoindol-1-one
CID 68722195
2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]acetic acid
CID 105498355
[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methanamine
CID 79484478
2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]ethanamine
CID 23005889
N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79484935
2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128901
[(2R,5S)-4-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-5-methylmorpholin-2-yl]methanol
CID 97153620
(3S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129470465

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde (CID 174592079) is 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde is CCN1Cc2cc(OCc3cn[nH]c3-c3cccc(Cl)c3)ccc2C1C=O.
What is the InChIKey of 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is CKRARWFWNLLUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-2-25-11-15-9-18(6-7-19(15)20(25)12-26)27-13-16-10-23-24-21(16)14-4-3-5-17(22)8-14/h3-10,12,20H,2,11,13H2,1H3,(H,23,24).
What are the key properties of 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde?
5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 381.86 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methoxy]-2-ethyl-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174592079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).