2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde

C21H25N3O4 — CID 90456754

IUPAC2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
SMILESCC(=O)C1CC(COc2cccc(O)c2C=O)=C(c2ccnn2C(C)C)CN1
InChIInChI=1S/C21H25N3O4/c1-13(2)24-19(7-8-23-24)16-10-22-18(14(3)26)9-15(16)12-28-21-6-4-5-20(27)17(21)11-25/h4-8,11,13,18,22,27H,9-10,12H2,1-3H3
InChIKeyVOTZXNQNUWANTE-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.77
Rot. Bonds7

About 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde

2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde (PubChem CID 90456754) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
PubChem CID90456754
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde
SMILESCC(=O)C1CC(COc2cccc(O)c2C=O)=C(c2ccnn2C(C)C)CN1
InChIInChI=1S/C21H25N3O4/c1-13(2)24-19(7-8-23-24)16-10-22-18(14(3)26)9-15(16)12-28-21-6-4-5-20(27)17(21)11-25/h4-8,11,13,18,22,27H,9-10,12H2,1-3H3
InChIKeyVOTZXNQNUWANTE-UHFFFAOYSA-N
XLogP2.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde?
The IUPAC name of 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde (CID 90456754) is 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde?
The canonical SMILES for 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde is CC(=O)C1CC(COc2cccc(O)c2C=O)=C(c2ccnn2C(C)C)CN1.
What is the InChIKey of 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde?
The InChIKey is VOTZXNQNUWANTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13(2)24-19(7-8-23-24)16-10-22-18(14(3)26)9-15(16)12-28-21-6-4-5-20(27)17(21)11-25/h4-8,11,13,18,22,27H,9-10,12H2,1-3H3.
What are the key properties of 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde?
2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde has a molecular weight of 383.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]-6-hydroxybenzaldehyde is sourced from PubChem (CID 90456754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).