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

• ChemBase ID: 88034
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: o1c(ccc1)c1cc(nn1C)C(=O)O
• Canonical SMILES: Cn1nc(cc1c1ccco1)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c1-11-7(8-3-2-4-14-8)5-6(10-11)9(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: XXEWHNSDJMBLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
• Synonyms: 5-(2-furyl)-1-methyl-1H-pyrazole-3-carboxylic acid; 5-(2-Furyl)-1-methyl-1H-pyrazole-3-carboxylic acid 97%

Database IDs

• CAS Number: 108128-39-8
• MDL Number: MFCD08060535
• PubChem SID: 162075074
• PubChem CID: 7537639

CALCULATED PROPERTIES

• Acid pKa: 3.1557717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2469658
• LogD (pH = 7.4): -2.3809342
• Log P: 1.0720122
• Molar Refractivity: 59.2502 cm^3
• Polarizability: 19.083448 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141.5-144°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%