3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 30698
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1cc([nH]n1)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: GOUUZIMECSCUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 909092-64-4
• MDL Number: MFCD03030188
• PubChem SID: 160994005
• PubChem CID: 651228

CALCULATED PROPERTIES

• Acid pKa: 3.4815848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8617661
• LogD (pH = 7.4): -2.232034
• Log P: 1.1478975
• Molar Refractivity: 49.1839 cm^3
• Polarizability: 19.091541 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.126
• Hydrophobicity(logP): 2.521

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%