3-tert-butyl-5-chloro-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 243828
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: c1(c(n(nc1C(C)(C)C)c1ccccc1)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)n(nc1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H15ClN2O/c1-14(2,3)12-11(9-18)13(15)17(16-12)10-7-5-4-6-8-10/h4-9H,1-3H3
• InChIKey: IPSTWTNQUVRVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-chloro-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-tert-butyl-5-chloro-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-tert-butyl-5-chloro-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11540915
• PubChem SID: 164299738
• PubChem CID: 15163316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.02151
• LogD (pH = 7.4): 4.0215282
• Log P: 4.0215287
• Molar Refractivity: 74.1035 cm^3
• Polarizability: 28.506464 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 4.263

Product Information

• Purity: 95%