2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde

C26H29N3O4 — CID 171358275

IUPAC2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESCCCCC(=O)/C=C/c1cnn(C(C)C)c1-c1ncccc1COc1cccc(O)c1C=O
InChIInChI=1S/C26H29N3O4/c1-4-5-9-21(31)13-12-19-15-28-29(18(2)3)26(19)25-20(8-7-14-27-25)17-33-24-11-6-10-23(32)22(24)16-30/h6-8,10-16,18,32H,4-5,9,17H2,1-3H3/b13-12+
InChIKeyGBVMHWCWUNUFTH-OUKQBFOZSA-N
MW447.54 g/mol
LogP5.40
Rot. Bonds11

About 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde

2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 171358275) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
PubChem CID171358275
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESCCCCC(=O)/C=C/c1cnn(C(C)C)c1-c1ncccc1COc1cccc(O)c1C=O
InChIInChI=1S/C26H29N3O4/c1-4-5-9-21(31)13-12-19-15-28-29(18(2)3)26(19)25-20(8-7-14-27-25)17-33-24-11-6-10-23(32)22(24)16-30/h6-8,10-16,18,32H,4-5,9,17H2,1-3H3/b13-12+
InChIKeyGBVMHWCWUNUFTH-OUKQBFOZSA-N
XLogP5.40
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde (CID 171358275) is 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde is CCCCC(=O)/C=C/c1cnn(C(C)C)c1-c1ncccc1COc1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is GBVMHWCWUNUFTH-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-5-9-21(31)13-12-19-15-28-29(18(2)3)26(19)25-20(8-7-14-27-25)17-33-24-11-6-10-23(32)22(24)16-30/h6-8,10-16,18,32H,4-5,9,17H2,1-3H3/b13-12+.
What are the key properties of 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 447.54 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[2-[4-[(E)-3-oxohept-1-enyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 171358275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).