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

• ChemBase ID: 240490
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1([nH]nc(c1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O/c13-7-9-6-10(12-11-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
• InChIKey: AWABRMSZZMDOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-phenyl-1H-pyrazole-3-carbaldehyde
• Synonyms: 5-phenyl-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 57204-65-6
• MDL Number: MFCD08669910
• PubChem SID: 164296400
• PubChem CID: 575563

CALCULATED PROPERTIES

• Acid pKa: 10.122224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.231689
• LogD (pH = 7.4): 2.2308993
• Log P: 2.2317019
• Molar Refractivity: 50.9579 cm^3
• Polarizability: 20.003548 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%; 98%