3-tert-butyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 237852
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1n(cc(c1C(C)(C)C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H16N2O/c1-14(2,3)13-11(10-17)9-16(15-13)12-7-5-4-6-8-12/h4-10H,1-3H3
• InChIKey: JYZCRVHXVAPFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-tert-butyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-tert-butyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11180134
• PubChem SID: 164293762
• PubChem CID: 11481590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7024324
• LogD (pH = 7.4): 3.7024727
• Log P: 3.7024732
• Molar Refractivity: 69.2976 cm^3
• Polarizability: 26.606619 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.533

Product Information

• Purity: 95%