3-tert-butyl-1-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 237850
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1n(cc(c1C(C)(C)C)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1cn(nc1C(C)(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H18N2O/c1-11-5-7-13(8-6-11)17-9-12(10-18)14(16-17)15(2,3)4/h5-10H,1-4H3
• InChIKey: PMIKMFKFXYYBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11539820
• PubChem SID: 164293760
• PubChem CID: 43324121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2158537
• LogD (pH = 7.4): 4.215894
• Log P: 4.2158947
• Molar Refractivity: 74.3388 cm^3
• Polarizability: 28.370893 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 4.032

Product Information

• Purity: 95%