3-tert-butyl-1-(2-chlorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 245015
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: n1(nc(c(c1)C=O)C(C)(C)C)c1c(Cl)cccc1
• Canonical SMILES: O=Cc1cn(nc1C(C)(C)C)c1ccccc1Cl
• InChI: InChI=1S/C14H15ClN2O/c1-14(2,3)13-10(9-18)8-17(16-13)12-7-5-4-6-11(12)15/h4-9H,1-3H3
• InChIKey: POXLEZJZBOEOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(2-chlorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-tert-butyl-1-(2-chlorophenyl)pyrazole-4-carbaldehyde
• Synonyms: 3-tert-butyl-1-(2-chlorophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD12069393
• PubChem SID: 164300925
• PubChem CID: 43381502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3064785
• LogD (pH = 7.4): 4.3065176
• Log P: 4.306518
• Molar Refractivity: 74.1024 cm^3
• Polarizability: 28.465303 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 4.256

Product Information

• Purity: 95%