3-(2-methylpropyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 35525
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1n(cc(c1CC(C)C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1CC(C)C)c1ccccc1
• InChI: InChI=1S/C14H16N2O/c1-11(2)8-14-12(10-17)9-16(15-14)13-6-4-3-5-7-13/h3-7,9-11H,8H2,1-2H3
• InChIKey: YTPBEOKDVWZQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2-methylpropyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-Isobutyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD05257766
• PubChem SID: 160998832
• PubChem CID: 1503285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.335001
• LogD (pH = 7.4): 3.3350596
• Log P: 3.3350604
• Molar Refractivity: 69.3717 cm^3
• Polarizability: 26.607254 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false