1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 261310
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1n(cc(c1C(C)C)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1C(C)C)c1ccccc1
• InChI: InChI=1S/C13H14N2O/c1-10(2)13-11(9-16)8-15(14-13)12-6-4-3-5-7-12/h3-10H,1-2H3
• InChIKey: RZHUGYIFPWKFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-isopropyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11180136
• PubChem SID: 164317220
• PubChem CID: 12140387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1464071
• LogD (pH = 7.4): 3.1464584
• Log P: 3.1464589
• Molar Refractivity: 64.7966 cm^3
• Polarizability: 24.761507 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.134

Product Information

• Purity: 95%