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

• ChemBase ID: 258482
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(cc(n[nH]1)c1cocc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1cocc1
• InChI: InChI=1S/C8H6N2O3/c11-8(12)7-3-6(9-10-7)5-1-2-13-4-5/h1-4H,(H,9,10)(H,11,12)
• InChIKey: QGSGAUUMYVXRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(furan-3-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(3-furyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11857813
• PubChem SID: 164314392
• PubChem CID: 39870608

CALCULATED PROPERTIES

• Acid pKa: 3.4875472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9772581
• LogD (pH = 7.4): -2.350951
• Log P: 1.0283351
• Molar Refractivity: 44.1567 cm^3
• Polarizability: 17.32937 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%