5-ethoxy-1-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 803974
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1(nc(cc1OCC)C(=O)O)C
• Canonical SMILES: Cn1nc(cc1OCC)C(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-3-12-6-4-5(7(10)11)8-9(6)2/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: PDWVNFTVXUYADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-1-methylpyrazole-3-carboxylic acid
• Synonyms: 5-ETHOXY-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1196157-35-3

CALCULATED PROPERTIES

• Acid pKa: 3.140205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6017212
• LogD (pH = 7.4): -2.7226546
• Log P: 0.7329668
• Molar Refractivity: 52.3107 cm^3
• Polarizability: 15.715698 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%