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

• ChemBase ID: 92495
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: o1c(ccc1)c1nn(c(c1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccco1
• InChI: InChI=1S/C9H8N2O3/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13)
• InChIKey: MOPCEJWYTICWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 859851-00-6
• MDL Number: MFCD08271950
• PubChem SID: 162079193
• PubChem CID: 7537643

CALCULATED PROPERTIES

• Acid pKa: 3.2670307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1424316
• LogD (pH = 7.4): -2.3609383
• Log P: 1.0720122
• Molar Refractivity: 59.2502 cm^3
• Polarizability: 19.089426 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >130°C
• Partition Coefficient: -0.156

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%