3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde

C18H19ClF3N3O2 — CID 90434163

IUPAC3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1CCCCC1c1ccnn1CC(F)(F)F
InChIInChI=1S/C18H19ClF3N3O2/c19-15-7-23-8-17(14(15)9-26)27-10-12-3-1-2-4-13(12)16-5-6-24-25(16)11-18(20,21)22/h5-9,12-13H,1-4,10-11H2
InChIKeyPPNFGCIEDBTIFK-UHFFFAOYSA-N
MW401.82 g/mol
LogP4.66
Rot. Bonds6

About 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde

3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 90434163) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde
PubChem CID90434163
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC Name3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde
SMILESO=Cc1c(Cl)cncc1OCC1CCCCC1c1ccnn1CC(F)(F)F
InChIInChI=1S/C18H19ClF3N3O2/c19-15-7-23-8-17(14(15)9-26)27-10-12-3-1-2-4-13(12)16-5-6-24-25(16)11-18(20,21)22/h5-9,12-13H,1-4,10-11H2
InChIKeyPPNFGCIEDBTIFK-UHFFFAOYSA-N
XLogP4.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.66
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

3-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434268
3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexyl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 118867786
3-methyl-5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 118867836
3-chloro-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 90434047
2-[[2-(2-ethylpyrazol-3-yl)cyclohexyl]methoxy]-6-fluorobenzaldehyde
CID 86273387
3-[[2-(2-chlorophenyl)cyclohexyl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434212
3-[[2-(2-chlorophenyl)cyclohexyl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 118867768
2-methoxy-5-[[2-(2-propylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 118867847
3-hydroxy-5-[(2-phenylcyclohexyl)methoxy]pyridine-4-carbaldehyde
CID 90426908
3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 145045546
ethane;3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)-1,5-dihydropyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 145045545
3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-2-carbaldehyde
CID 118867860

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde (CID 90434163) is 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde is O=Cc1c(Cl)cncc1OCC1CCCCC1c1ccnn1CC(F)(F)F.
What is the InChIKey of 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is PPNFGCIEDBTIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c19-15-7-23-8-17(14(15)9-26)27-10-12-3-1-2-4-13(12)16-5-6-24-25(16)11-18(20,21)22/h5-9,12-13H,1-4,10-11H2.
What are the key properties of 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde?
3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 401.82 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 90434163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).