1-(2-methoxyethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283712
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(n(ncc1)CCOC)C(=O)O
• Canonical SMILES: COCCn1nccc1C(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-12-5-4-9-6(7(10)11)2-3-8-9/h2-3H,4-5H2,1H3,(H,10,11)
• InChIKey: NSBGYSNAQPJLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09701570
• PubChem SID: 180669243
• PubChem CID: 25247685

CALCULATED PROPERTIES

• Acid pKa: 3.2821062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2730513
• LogD (pH = 7.4): -3.4991734
• Log P: -0.0682856
• Molar Refractivity: 53.1386 cm^3
• Polarizability: 15.725151 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%