1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 257917
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(n(nc1)CCO)C)C(=O)O
• Canonical SMILES: OCCn1ncc(c1C)C(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-5-6(7(11)12)4-8-9(5)2-3-10/h4,10H,2-3H2,1H3,(H,11,12)
• InChIKey: YRMIFWXRFQVKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09050081
• PubChem SID: 164313827
• PubChem CID: 16777620

CALCULATED PROPERTIES

• Acid pKa: 3.2753782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6670442
• LogD (pH = 7.4): -3.869057
• Log P: -0.557658
• Molar Refractivity: 53.6596 cm^3
• Polarizability: 15.584515 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.359

Product Information

• Purity: 95%