4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzaldehyde

• ChemBase ID: 257885
• Molecular Formular: C11H7F3N2O
• Molecular Mass: 240.1812896
• Monoisotopic Mass: 240.05104751
• SMILES: c1(nn(cc1)c1ccc(C=O)cc1)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)n1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h1-7H
• InChIKey: RIMOQNXDOVWXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzaldehyde
• IUPAC Traditional name: 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde
• Synonyms: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzaldehyde

Database IDs

• MDL Number: MFCD11505560
• PubChem SID: 164313795
• PubChem CID: 39870308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.035265
• LogD (pH = 7.4): 3.0352654
• Log P: 3.0352654
• Molar Refractivity: 56.6054 cm^3
• Polarizability: 20.435204 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.15

Product Information

• Purity: 95%