1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257467
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: c1(c(nn(c1C)CCO)C)C(=O)O
• Canonical SMILES: OCCn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C8H12N2O3/c1-5-7(8(12)13)6(2)10(9-5)3-4-11/h11H,3-4H2,1-2H3,(H,12,13)
• InChIKey: GINULFSZEWKUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09728297
• PubChem SID: 164313377
• PubChem CID: 16781597

CALCULATED PROPERTIES

• Acid pKa: 1.9830447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7385538
• LogD (pH = 7.4): -3.7715733
• Log P: -0.8336713
• Molar Refractivity: 58.2511 cm^3
• Polarizability: 17.326942 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.39

Product Information

• Purity: 95%