1-phenyl-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 245530
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1(nc(cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1ccn(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-8-9-6-7-12(11-9)10-4-2-1-3-5-10/h1-8H
• InChIKey: FDKVVJDPHDRHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 1-phenylpyrazole-3-carbaldehyde
• Synonyms: 1-phenyl-1H-pyrazole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08437287
• PubChem SID: 164301440
• PubChem CID: 13432476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.446109
• LogD (pH = 7.4): 2.4461098
• Log P: 2.4461098
• Molar Refractivity: 50.6185 cm^3
• Polarizability: 19.313238 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%