5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 16923
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1(nc(cc1C)C)Cc1oc(C(=O)O)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: BPVDCRCAORFYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid; 5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid; 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid

Database IDs

• CAS Number: 312310-14-8
• MDL Number: MFCD01857723
• PubChem SID: 160980230
• PubChem CID: 658387

CALCULATED PROPERTIES

• Acid pKa: 2.9056163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2424673
• LogD (pH = 7.4): -2.361226
• Log P: 0.3899783
• Molar Refractivity: 68.8398 cm^3
• Polarizability: 21.289257 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.633
• Hydrophobicity(logP): 1.672

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%