1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde

C16H13N3O — CID 2497380

IUPAC1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2
InChIKeyWLALNLLKMJDSEF-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.81
Rot. Bonds4

About 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde

1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde (PubChem CID 2497380) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde
PubChem CID2497380
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2
InChIKeyWLALNLLKMJDSEF-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde (CID 2497380) is 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde?
The InChIKey is WLALNLLKMJDSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2.
What are the key properties of 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde?
1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde has a molecular weight of 263.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-pyridin-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2497380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).