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

• ChemBase ID: 245021
• Molecular Formular: C13H13BrN2O
• Molecular Mass: 293.15912
• Monoisotopic Mass: 292.02112505
• SMILES: n1n(cc(c1C(C)C)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cn(nc1C(C)C)c1ccc(cc1)Br
• InChI: InChI=1S/C13H13BrN2O/c1-9(2)13-10(8-17)7-16(15-13)12-5-3-11(14)4-6-12/h3-9H,1-2H3
• InChIKey: OREXVZJVFPOEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-bromophenyl)-3-isopropylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-bromophenyl)-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11180107
• PubChem SID: 164300931
• PubChem CID: 43141221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9151597
• LogD (pH = 7.4): 3.915211
• Log P: 3.9152117
• Molar Refractivity: 72.4194 cm^3
• Polarizability: 27.475447 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 4.007

Product Information

• Purity: 95%