2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

C20H23N3O4 — CID 90428189

IUPAC2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCC2=C(c3ccnn3C3COC3)CCCC2)cn1
InChIInChI=1S/C20H23N3O4/c1-25-20-8-15(10-24)19(9-21-20)27-11-14-4-2-3-5-17(14)18-6-7-22-23(18)16-12-26-13-16/h6-10,16H,2-5,11-13H2,1H3
InChIKeyFGRNVMPERITHSR-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.08
Rot. Bonds7

About 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde

2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (PubChem CID 90428189) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
PubChem CID90428189
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCC2=C(c3ccnn3C3COC3)CCCC2)cn1
InChIInChI=1S/C20H23N3O4/c1-25-20-8-15(10-24)19(9-21-20)27-11-14-4-2-3-5-17(14)18-6-7-22-23(18)16-12-26-13-16/h6-10,16H,2-5,11-13H2,1H3
InChIKeyFGRNVMPERITHSR-UHFFFAOYSA-N
XLogP3.08
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 90427296
3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde
CID 90434278
2-(2-morpholin-4-ylethoxy)-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 118867840
3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434224
tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 145045384
5-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
CID 90427809
5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 123883405
5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
CID 86303718
3-[[2-(2-ethylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 90434062
5-[(2-bromo-3-pyridinyl)methoxy]-2-methoxypyridine-4-carbaldehyde
CID 71621759
2-methoxy-5-[[2-(2-propylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 118867847
2-methoxy-5-[(2-phenyl-3-pyridinyl)methoxy]pyridine-4-carbaldehyde
CID 85472987

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde (CID 90428189) is 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is COc1cc(C=O)c(OCC2=C(c3ccnn3C3COC3)CCCC2)cn1.
What is the InChIKey of 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is FGRNVMPERITHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-25-20-8-15(10-24)19(9-21-20)27-11-14-4-2-3-5-17(14)18-6-7-22-23(18)16-12-26-13-16/h6-10,16H,2-5,11-13H2,1H3.
What are the key properties of 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde?
2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 369.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 90428189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).