5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 13287
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C9H8N2O3/c12-9(13)8-3-2-7(14-8)6-11-5-1-4-10-11/h1-5H,6H2,(H,12,13)
• InChIKey: FZCNKLLKDQIBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(pyrazol-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-Pyrazol-1-ylmethyl-furan-2-carboxylic acid; 5-(1H-Pyrazol-1-ylmethyl)-2-furoic acid

Database IDs

• CAS Number: 386736-99-8
• MDL Number: MFCD02253715
• PubChem SID: 160976594
• PubChem CID: 777837

CALCULATED PROPERTIES

• Acid pKa: 3.1659343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5708394
• LogD (pH = 7.4): -2.6921206
• Log P: 0.49050856
• Molar Refractivity: 59.0986 cm^3
• Polarizability: 17.793118 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.078
• Hydrophobicity(logP): 0.944

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%