3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24635
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1(nc(c(c1C)C=O)C)c1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: VOMRTQQGXWPTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde; 3,5-Dimethyl-1-phenylpyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 22042-79-1
• MDL Number: MFCD00051396
• PubChem SID: 160987942
• PubChem CID: 89179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.102207
• LogD (pH = 7.4): 2.1024945
• Log P: 2.102498
• Molar Refractivity: 60.7449 cm^3
• Polarizability: 22.836817 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C
• Partition Coefficient: 1.978

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%