2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde

C20H21F3N2O3 — CID 90434196

IUPAC2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)9-11-25-17(8-10-24-25)15-5-2-1-4-14(15)13-28-19-7-3-6-18(27)16(19)12-26/h3,6-8,10,12,27H,1-2,4-5,9,11,13H2
InChIKeyLWYNIBLPBDFOCR-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.76
Rot. Bonds7

About 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde

2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde (PubChem CID 90434196) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde
PubChem CID90434196
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)9-11-25-17(8-10-24-25)15-5-2-1-4-14(15)13-28-19-7-3-6-18(27)16(19)12-26/h3,6-8,10,12,27H,1-2,4-5,9,11,13H2
InChIKeyLWYNIBLPBDFOCR-UHFFFAOYSA-N
XLogP4.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 90434153
3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde
CID 90427242
2-ethenyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]phenol
CID 90444133
2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 118867840
2-[[5-(2-cyclopropylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90448315
3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434224
3-[[2-(2-ethylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 90434062
2-fluoro-6-[(2-phenylcyclohexen-1-yl)methoxy]benzaldehyde
CID 90426997
2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90456903
2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
CID 90426954
2-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
CID 90426956
2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
CID 90456754

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde (CID 90434196) is 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde is O=Cc1c(O)cccc1OCC1=C(c2ccnn2CCC(F)(F)F)CCCC1.
What is the InChIKey of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde?
The InChIKey is LWYNIBLPBDFOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)9-11-25-17(8-10-24-25)15-5-2-1-4-14(15)13-28-19-7-3-6-18(27)16(19)12-26/h3,6-8,10,12,27H,1-2,4-5,9,11,13H2.
What are the key properties of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde has a molecular weight of 394.39 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde is sourced from PubChem (CID 90434196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).