2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde

C20H25N3O3 — CID 90456903

IUPAC2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
SMILESCC1CC(COc2cccc(O)c2C=O)=C(c2ccnn2C(C)C)CN1
InChIInChI=1S/C20H25N3O3/c1-13(2)23-18(7-8-22-23)16-10-21-14(3)9-15(16)12-26-20-6-4-5-19(25)17(20)11-24/h4-8,11,13-14,21,25H,9-10,12H2,1-3H3
InChIKeyUAFHCCNYFNTDOM-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.20
Rot. Bonds6

About 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde

2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde (PubChem CID 90456903) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
PubChem CID90456903
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
SMILESCC1CC(COc2cccc(O)c2C=O)=C(c2ccnn2C(C)C)CN1
InChIInChI=1S/C20H25N3O3/c1-13(2)23-18(7-8-22-23)16-10-21-14(3)9-15(16)12-26-20-6-4-5-19(25)17(20)11-24/h4-8,11,13-14,21,25H,9-10,12H2,1-3H3
InChIKeyUAFHCCNYFNTDOM-UHFFFAOYSA-N
XLogP3.20
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde (CID 90456903) is 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde is CC1CC(COc2cccc(O)c2C=O)=C(c2ccnn2C(C)C)CN1.
What is the InChIKey of 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde?
The InChIKey is UAFHCCNYFNTDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(2)23-18(7-8-22-23)16-10-21-14(3)9-15(16)12-26-20-6-4-5-19(25)17(20)11-24/h4-8,11,13-14,21,25H,9-10,12H2,1-3H3.
What are the key properties of 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde has a molecular weight of 355.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[2-methyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 90456903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).