3-methoxy-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115229
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1(c(nn(c1)C)OC)C(=O)O
• Canonical SMILES: COc1nn(cc1C(=O)O)C
• InChI: InChI=1S/C6H8N2O3/c1-8-3-4(6(9)10)5(7-8)11-2/h3H,1-2H3,(H,9,10)
• InChIKey: VABYAAYEPSRUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methoxy-1-methylpyrazole-4-carboxylic acid
• Synonyms: 3-methoxy-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 113100-56-4
• MDL Number: MFCD11986419
• PubChem SID: 162100714
• PubChem CID: 14329435

CALCULATED PROPERTIES

• Acid pKa: 4.0683446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9486879
• LogD (pH = 7.4): -2.6232016
• Log P: 0.49547505
• Molar Refractivity: 48.9943 cm^3
• Polarizability: 13.896894 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.082

Product Information

• Purity: 95+%