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

• ChemBase ID: 246010
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(c(cn(n1)C)C=O)c1sccc1
• Canonical SMILES: O=Cc1cn(nc1c1cccs1)C
• InChI: InChI=1S/C9H8N2OS/c1-11-5-7(6-12)9(10-11)8-3-2-4-13-8/h2-6H,1H3
• InChIKey: NHWUUEJJXONEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103099
• PubChem SID: 164301920
• PubChem CID: 39095814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9238256
• LogD (pH = 7.4): 1.9238318
• Log P: 1.9238319
• Molar Refractivity: 63.1995 cm^3
• Polarizability: 20.41411 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%