1,3-diphenylpyrazole-4-carbaldehyde

C16H12N2O — CID 555820

IUPAC1,3-diphenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H12N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-12H
InChIKeyLZGBMIZREYTWRI-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.35
Rot. Bonds3

About 1,3-diphenylpyrazole-4-carbaldehyde

1,3-diphenylpyrazole-4-carbaldehyde (PubChem CID 555820) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1,3-diphenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-diphenylpyrazole-4-carbaldehyde
PubChem CID555820
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name1,3-diphenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H12N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-12H
InChIKeyLZGBMIZREYTWRI-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.35
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 1,3-diphenylpyrazole-4-carbaldehyde?
The IUPAC name of 1,3-diphenylpyrazole-4-carbaldehyde (CID 555820) is 1,3-diphenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-diphenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-diphenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1,3-diphenylpyrazole-4-carbaldehyde?
The InChIKey is LZGBMIZREYTWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-12H.
What are the key properties of 1,3-diphenylpyrazole-4-carbaldehyde?
1,3-diphenylpyrazole-4-carbaldehyde has a molecular weight of 248.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 555820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).