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

• ChemBase ID: 33757
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: n1(nc(c(c1C)C)C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C12H14N2O3/c1-7-8(2)13-14(9(7)3)6-10-4-5-11(17-10)12(15)16/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: RFVDUUFUZZHIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(trimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(trimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(3,4,5-Trimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD12026928
• PubChem SID: 160997064
• PubChem CID: 25219352

CALCULATED PROPERTIES

• Acid pKa: 2.8842301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7287619
• LogD (pH = 7.4): -1.8478014
• Log P: 0.9355452
• Molar Refractivity: 73.881 cm^3
• Polarizability: 23.042185 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