5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde

C18H21F2N3O3 — CID 118867819

IUPAC5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]cc1OCC1CCCCC1c1ccnn1CC(F)F
InChIInChI=1S/C18H21F2N3O3/c19-17(20)9-23-15(5-6-22-23)14-4-2-1-3-12(14)11-26-16-8-21-18(25)7-13(16)10-24/h5-8,10,12,14,17H,1-4,9,11H2,(H,21,25)
InChIKeyGQLRQUMZKMWIKI-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.00
Rot. Bonds7

About 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde

5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 118867819) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
PubChem CID118867819
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
SMILESO=Cc1cc(=O)[nH]cc1OCC1CCCCC1c1ccnn1CC(F)F
InChIInChI=1S/C18H21F2N3O3/c19-17(20)9-23-15(5-6-22-23)14-4-2-1-3-12(14)11-26-16-8-21-18(25)7-13(16)10-24/h5-8,10,12,14,17H,1-4,9,11H2,(H,21,25)
InChIKeyGQLRQUMZKMWIKI-UHFFFAOYSA-N
XLogP3.00
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434268
5-[[2-(2-cyclopropylpyrazol-3-yl)cyclohex-3-en-1-yl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
CID 144710030
2-methoxy-5-[[2-(2-propylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 118867847
2-[[2-(2-ethylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde
CID 86273387
5-[[2-(1-cyclopentyl-2-methyl-3H-pyrazol-5-yl)cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde
CID 145045424
3-methyl-5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 118867836
3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde
CID 118867860
5-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexyl]methoxy]-2-(2-morpholin-4-ylethoxy)pyridine-4-carbaldehyde
CID 118867797
3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexyl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 118867786
2-fluoro-6-[[2-(3-propan-2-ylimidazol-4-yl)cyclohexyl]methoxy]benzaldehyde
CID 90434189
5-[[2-(2-ethylpyrazol-3-yl)cyclohexyl]methoxy]-2-methoxypyridine
CID 90427359
2-oxo-5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-pyridine-4-carbaldehyde
CID 86305517

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde (CID 118867819) is 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is O=Cc1cc(=O)[nH]cc1OCC1CCCCC1c1ccnn1CC(F)F.
What is the InChIKey of 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
The InChIKey is GQLRQUMZKMWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c19-17(20)9-23-15(5-6-22-23)14-4-2-1-3-12(14)11-26-16-8-21-18(25)7-13(16)10-24/h5-8,10,12,14,17H,1-4,9,11H2,(H,21,25).
What are the key properties of 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde?
5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 365.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-2-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 118867819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).