5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 17320
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(Cc2oc(cc2)C(=O)O)c(n[nH]c1C)C
• Canonical SMILES: OC(=O)c1ccc(o1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H12N2O3/c1-6-9(7(2)13-12-6)5-8-3-4-10(16-8)11(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: NPBZTOKSEXKKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-(3,5-Dimethyl-1H-pyrazol-4-ylmethyl)-furan-2-carboxylic acid; 5-((3,5-dimethyl-1H-pyrazol-4-yl)methyl)furan-2-carboxylic acid; 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06589836
• PubChem SID: 160980627
• PubChem CID: 3160219

CALCULATED PROPERTIES

• Acid pKa: 2.9488094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1447241
• LogD (pH = 7.4): -2.2716901
• Log P: 0.41845155
• Molar Refractivity: 58.9024 cm^3
• Polarizability: 21.290749 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.435

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%