1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbaldehyde

• ChemBase ID: 237847
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(n(nc(c1)C=O)C)c1sccc1
• Canonical SMILES: O=Cc1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C9H8N2OS/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-6H,1H3
• InChIKey: XVGWYWNRXIZBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-5-(thiophen-2-yl)pyrazole-3-carbaldehyde
• Synonyms: 1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbaldehyde

Database IDs

• MDL Number: MFCD10036229
• PubChem SID: 164293757
• PubChem CID: 28808627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.132525
• LogD (pH = 7.4): 2.132526
• Log P: 2.132526
• Molar Refractivity: 63.0638 cm^3
• Polarizability: 20.404 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%