3,5-diphenyl-1H-pyrazole-4-carbaldehyde

C16H12N2O — CID 15486749

IUPAC3,5-diphenyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)n[nH]c1-c1ccccc1
InChIInChI=1S/C16H12N2O/c19-11-14-15(12-7-3-1-4-8-12)17-18-16(14)13-9-5-2-6-10-13/h1-11H,(H,17,18)
InChIKeyPJENXXJRQNNCAJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.56
Rot. Bonds3

About 3,5-diphenyl-1H-pyrazole-4-carbaldehyde

3,5-diphenyl-1H-pyrazole-4-carbaldehyde (PubChem CID 15486749) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3,5-diphenyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-diphenyl-1H-pyrazole-4-carbaldehyde
PubChem CID15486749
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name3,5-diphenyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)n[nH]c1-c1ccccc1
InChIInChI=1S/C16H12N2O/c19-11-14-15(12-7-3-1-4-8-12)17-18-16(14)13-9-5-2-6-10-13/h1-11H,(H,17,18)
InChIKeyPJENXXJRQNNCAJ-UHFFFAOYSA-N
XLogP3.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-diphenyl-1H-pyrazole-4-carbaldehyde (CID 15486749) is 3,5-diphenyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-diphenyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-diphenyl-1H-pyrazole-4-carbaldehyde is O=Cc1c(-c2ccccc2)n[nH]c1-c1ccccc1.
What is the InChIKey of 3,5-diphenyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is PJENXXJRQNNCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c19-11-14-15(12-7-3-1-4-8-12)17-18-16(14)13-9-5-2-6-10-13/h1-11H,(H,17,18).
What are the key properties of 3,5-diphenyl-1H-pyrazole-4-carbaldehyde?
3,5-diphenyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 248.29 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 15486749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).