3-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 252635
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c2oc(cc2)C)c(c[nH]n1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc(o1)C
• InChI: InChI=1S/C9H8N2O2/c1-6-2-3-8(13-6)9-7(5-12)4-10-11-9/h2-5H,1H3,(H,10,11)
• InChIKey: JWGODRWFMKXNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(5-methyl-2-furyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD08444448
• PubChem SID: 164308545
• PubChem CID: 9267898

CALCULATED PROPERTIES

• Acid pKa: 9.889869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2827954
• LogD (pH = 7.4): 1.2814227
• Log P: 1.2828158
• Molar Refractivity: 48.6342 cm^3
• Polarizability: 18.628765 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%