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

• ChemBase ID: 245019
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1(c(nn(c1)Cc1ccccc1)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1cn(nc1C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C15H18N2O/c1-15(2,3)14-13(11-18)10-17(16-14)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: MRWUYDPRAUBXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-tert-butyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-3-tert-butylpyrazole-4-carbaldehyde
• Synonyms: 1-benzyl-3-tert-butyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11539860
• PubChem SID: 164300929
• PubChem CID: 43324295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7688978
• LogD (pH = 7.4): 3.7689867
• Log P: 3.768988
• Molar Refractivity: 84.4519 cm^3
• Polarizability: 27.67984 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%