1-phenyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 68112
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(nccc1C=O)c1ccccc1
• Canonical SMILES: O=Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-8-10-6-7-11-12(10)9-4-2-1-3-5-9/h1-8H
• InChIKey: OQORFMABOZEDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 2-phenylpyrazole-3-carbaldehyde
• Synonyms: 1-Phenyl-1H-pyrazole-5-carbaldehyde; 1-Phenyl-1H-pyrazole-5-carboxaldehyde

Database IDs

• CAS Number: 132274-70-5
• MDL Number: MFCD00103497
• PubChem SID: 162033844
• PubChem CID: 2776567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6915615
• LogD (pH = 7.4): 1.6915677
• Log P: 1.6915678
• Molar Refractivity: 50.8812 cm^3
• Polarizability: 19.309664 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%