5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde

C19H23F2N3O3 — CID 123883405

IUPAC5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCC2=C(C3CC=NN3CC(F)F)CCCC2)cn1
InChIInChI=1S/C19H23F2N3O3/c1-26-19-8-14(11-25)17(9-22-19)27-12-13-4-2-3-5-15(13)16-6-7-23-24(16)10-18(20)21/h7-9,11,16,18H,2-6,10,12H2,1H3
InChIKeyXUKZMNCNWRMKFQ-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.48
Rot. Bonds8

About 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde

5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde (PubChem CID 123883405) has the molecular formula C19H23F2N3O3 and a molecular weight of 379.41 g/mol. Its IUPAC name is 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
PubChem CID123883405
Molecular FormulaC19H23F2N3O3
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCC2=C(C3CC=NN3CC(F)F)CCCC2)cn1
InChIInChI=1S/C19H23F2N3O3/c1-26-19-8-14(11-25)17(9-22-19)27-12-13-4-2-3-5-15(13)16-6-7-23-24(16)10-18(20)21/h7-9,11,16,18H,2-6,10,12H2,1H3
InChIKeyXUKZMNCNWRMKFQ-UHFFFAOYSA-N
XLogP3.48
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 90427296
2-methoxy-5-[[2-[2-(oxetan-3-yl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 90428189
5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
CID 86303718
5-[[2-(2-hydroxypentan-2-yl)cyclohexen-1-yl]methoxy]-2-(2-methoxyethoxy)pyridine-4-carbaldehyde
CID 90434078
2-methoxy-5-[(2-phenyl-3-pyridinyl)methoxy]pyridine-4-carbaldehyde
CID 85472987
5-[(2-bromo-3-pyridinyl)methoxy]-2-methoxypyridine-4-carbaldehyde
CID 71621759
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
4-fluoro-6-methoxypyridine-3-carbaldehyde
CID 118434403
5-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-2-methylpyridine-3-carboxylic acid
CID 146401797
2-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 146401798
5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 145045544
2-methoxy-5-[[2-(2-propylpyrazol-3-yl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
CID 118867847

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The IUPAC name of 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde (CID 123883405) is 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde.
What is the SMILES notation for 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The canonical SMILES for 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde is COc1cc(C=O)c(OCC2=C(C3CC=NN3CC(F)F)CCCC2)cn1.
What is the InChIKey of 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde?
The InChIKey is XUKZMNCNWRMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3/c1-26-19-8-14(11-25)17(9-22-19)27-12-13-4-2-3-5-15(13)16-6-7-23-24(16)10-18(20)21/h7-9,11,16,18H,2-6,10,12H2,1H3.
What are the key properties of 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde?
5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde has a molecular weight of 379.41 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(2,2-difluoroethyl)-3,4-dihydropyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde is sourced from PubChem (CID 123883405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).