1-benzyl-3-phenylpyrazole-4-carbaldehyde

C17H14N2O — CID 2973279

IUPAC1-benzyl-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C17H14N2O/c20-13-16-12-19(11-14-7-3-1-4-8-14)18-17(16)15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyITSZZWUGWIJEFZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.41
Rot. Bonds4

About 1-benzyl-3-phenylpyrazole-4-carbaldehyde

1-benzyl-3-phenylpyrazole-4-carbaldehyde (PubChem CID 2973279) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-benzyl-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-phenylpyrazole-4-carbaldehyde
PubChem CID2973279
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name1-benzyl-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C17H14N2O/c20-13-16-12-19(11-14-7-3-1-4-8-14)18-17(16)15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyITSZZWUGWIJEFZ-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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-phenylpyrazole-4-carbaldehyde (CID 2973279) is 1-benzyl-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-benzyl-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is ITSZZWUGWIJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c20-13-16-12-19(11-14-7-3-1-4-8-14)18-17(16)15-9-5-2-6-10-15/h1-10,12-13H,11H2.
What are the key properties of 1-benzyl-3-phenylpyrazole-4-carbaldehyde?
1-benzyl-3-phenylpyrazole-4-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-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2973279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).