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

• ChemBase ID: 92565
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: o1c(ccc1)c1cc(nn1C)C=O
• Canonical SMILES: O=Cc1nn(c(c1)c1ccco1)C
• InChI: InChI=1S/C9H8N2O2/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-6H,1H3
• InChIKey: KKYBQGWJSPHUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1-methyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-(furan-2-yl)-1-methylpyrazole-3-carbaldehyde
• Synonyms: 5-(2-furyl)-1-methyl-1H-pyrazole-3-carbaldehyde; 3-Formyl-5-(fur-2-yl)-1-methyl-1H-pyrazole; 5-(Fur-2-yl)-1-methyl-1H-pyrazole-3-carboxaldehyde 97%

Database IDs

• CAS Number: 876728-40-4
• MDL Number: MFCD08271947
• PubChem SID: 162079263
• PubChem CID: 18525801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4156239
• LogD (pH = 7.4): 1.4156245
• Log P: 1.4156245
• Molar Refractivity: 58.5648 cm^3
• Polarizability: 18.619488 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%