5-[(5-methyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 33857
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1(nccc1C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1nccc1C
• InChI: InChI=1S/C10H10N2O3/c1-7-4-5-11-12(7)6-8-2-3-9(15-8)10(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: CRJXXZUQPBLHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-methyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(5-methylpyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD12026950
• PubChem SID: 160997164
• PubChem CID: 25219376

CALCULATED PROPERTIES

• Acid pKa: 3.2116773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3715973
• LogD (pH = 7.4): -2.492578
• Log P: 0.6297969
• Molar Refractivity: 64.2483 cm^3
• Polarizability: 19.54063 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false