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

• ChemBase ID: 272465
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: n1c(c(cn1C(C)(C)C)C=O)c1c(Cl)cccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1Cl)C(C)(C)C
• InChI: InChI=1S/C14H15ClN2O/c1-14(2,3)17-8-10(9-18)13(16-17)11-6-4-5-7-12(11)15/h4-9H,1-3H3
• InChIKey: CGYQAGZVCZURMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11539834
• PubChem SID: 164328375
• PubChem CID: 43324228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8046749
• LogD (pH = 7.4): 3.804688
• Log P: 3.8046882
• Molar Refractivity: 84.92 cm^3
• Polarizability: 29.150003 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.798

Product Information

• Purity: 95%