1-benzyl-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 251277
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: c1(c(cn(n1)Cc1ccccc1)C=O)c1sccc1
• Canonical SMILES: O=Cc1cn(nc1c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C15H12N2OS/c18-11-13-10-17(9-12-5-2-1-3-6-12)16-15(13)14-7-4-8-19-14/h1-8,10-11H,9H2
• InChIKey: VLKYAOHVKGPROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-3-(thiophen-2-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-benzyl-3-thien-2-yl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD07343848
• PubChem SID: 164307187
• PubChem CID: 7131685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6482997
• LogD (pH = 7.4): 3.648305
• Log P: 3.6483052
• Molar Refractivity: 87.8121 cm^3
• Polarizability: 30.016855 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 91°C
• Hydrophobicity(logP): 3.984

Product Information

• Purity: 95%