1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde

C17H14N2O — CID 123471961

IUPAC1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde
SMILESO=Cc1cc(-c2ccncc2)cn1Cc1ccccc1
InChIInChI=1S/C17H14N2O/c20-13-17-10-16(15-6-8-18-9-7-15)12-19(17)11-14-4-2-1-3-5-14/h1-10,12-13H,11H2
InChIKeyIWZBPSTZZQWFIN-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.41
Rot. Bonds4

About 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde

1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde (PubChem CID 123471961) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde
PubChem CID123471961
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde
SMILESO=Cc1cc(-c2ccncc2)cn1Cc1ccccc1
InChIInChI=1S/C17H14N2O/c20-13-17-10-16(15-6-8-18-9-7-15)12-19(17)11-14-4-2-1-3-5-14/h1-10,12-13H,11H2
InChIKeyIWZBPSTZZQWFIN-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-oxo-5-phenylmethoxypyridine-2-carbaldehyde
CID 4607667
4-(4-benzylphenyl)pyridine
CID 174553937
1-benzyl-5-chloropyrrole-3-carbaldehyde
CID 11085314
formic acid;4-phenylpyridine
CID 162013415
1-benzyl-5-phenylpyrimidin-2-one
CID 14318835
2-benzyl-5-pyridin-4-yl-1H-pyrazol-3-one
CID 91549682
1-[(4-methylphenyl)methyl]-4-pyridin-4-yl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 71840976
1-benzyl-5-chloropyrrole-2-carbaldehyde
CID 14686207
4-phenyl-1-propan-2-ylpyrrole-2-carbaldehyde
CID 87320668
2-benzyl-4-pyridin-4-ylpyridine;dihydrobromide
CID 172691698
azane;4-phenylpyridine
CID 175775455
1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 66413891

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde?
The IUPAC name of 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde (CID 123471961) is 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde is O=Cc1cc(-c2ccncc2)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde?
The InChIKey is IWZBPSTZZQWFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c20-13-17-10-16(15-6-8-18-9-7-15)12-19(17)11-14-4-2-1-3-5-14/h1-10,12-13H,11H2.
What are the key properties of 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde?
1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde has a molecular weight of 262.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-pyridin-4-ylpyrrole-2-carbaldehyde is sourced from PubChem (CID 123471961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).