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

• ChemBase ID: 14539
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(c(nn(c1C)Cc1ccccc1)C)C=O
• Canonical SMILES: O=Cc1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O/c1-10-13(9-16)11(2)15(14-10)8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
• InChIKey: KQZFABYWVRTOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 2644-94-2
• MDL Number: MFCD03988527
• PubChem SID: 160977846
• PubChem CID: 968934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1683998
• LogD (pH = 7.4): 2.1690052
• Log P: 2.1690128
• Molar Refractivity: 75.8992 cm^3
• Polarizability: 23.914171 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Partition Coefficient: 2.112
• Hydrophobicity(logP): 2.559

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%