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

• ChemBase ID: 92602
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: s1c(ccc1)c1nn(c(c1)C=O)C
• Canonical SMILES: O=Cc1cc(nn1C)c1cccs1
• InChI: InChI=1S/C9H8N2OS/c1-11-7(6-12)5-8(10-11)9-3-2-4-13-9/h2-6H,1H3
• InChIKey: RKARRIJZFBGKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-5-(thiophen-2-yl)pyrazole-3-carbaldehyde
• Synonyms: 1-methyl-3-thien-2-yl-1H-pyrazole-5-carbaldehyde; 1-Methyl-3-thien-2-yl-1H-pyrazole-5-carboxaldehyde 97+%

Database IDs

• CAS Number: 879896-48-7
• MDL Number: MFCD08435884
• PubChem SID: 162079300
• PubChem CID: 18525809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8438299
• LogD (pH = 7.4): 1.8438331
• Log P: 1.8438331
• Molar Refractivity: 63.077 cm^3
• Polarizability: 20.413666 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%