5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde

C22H25N3O2 — CID 118372104

IUPAC5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde
SMILESCC(C)n1nccc1C1=C(COc2ccc3c(c2C=O)CN=C3)CCCC1
InChIInChI=1S/C22H25N3O2/c1-15(2)25-21(9-10-24-25)18-6-4-3-5-17(18)14-27-22-8-7-16-11-23-12-19(16)20(22)13-26/h7-11,13,15H,3-6,12,14H2,1-2H3
InChIKeyJAGIPGOVJUGLOE-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.62
Rot. Bonds6

About 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde

5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde (PubChem CID 118372104) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde
PubChem CID118372104
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde
SMILESCC(C)n1nccc1C1=C(COc2ccc3c(c2C=O)CN=C3)CCCC1
InChIInChI=1S/C22H25N3O2/c1-15(2)25-21(9-10-24-25)18-6-4-3-5-17(18)14-27-22-8-7-16-11-23-12-19(16)20(22)13-26/h7-11,13,15H,3-6,12,14H2,1-2H3
InChIKeyJAGIPGOVJUGLOE-UHFFFAOYSA-N
XLogP4.62
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]phenol
CID 90444133
2-fluoro-6-[[5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90448278
3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde
CID 90427242
2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90456903
3-[[2-(2-ethylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 90434062
2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90456754
4-oxo-2-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-1H-pyridine-3-carbaldehyde
CID 90442741
2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde
CID 90434196
3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde
CID 90434278
5-[[2-(2-methoxy-3-pyridinyl)-3-pyridinyl]methoxy]-3H-isoindole-4-carbaldehyde
CID 118372138
3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
CID 90438097
3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434224

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde?
The IUPAC name of 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde (CID 118372104) is 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde.
What is the SMILES notation for 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde?
The canonical SMILES for 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde is CC(C)n1nccc1C1=C(COc2ccc3c(c2C=O)CN=C3)CCCC1.
What is the InChIKey of 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde?
The InChIKey is JAGIPGOVJUGLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(2)25-21(9-10-24-25)18-6-4-3-5-17(18)14-27-22-8-7-16-11-23-12-19(16)20(22)13-26/h7-11,13,15H,3-6,12,14H2,1-2H3.
What are the key properties of 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde?
5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde has a molecular weight of 363.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde is sourced from PubChem (CID 118372104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).