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

• ChemBase ID: 257289
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: c1(c(n(nc1)CCO)CC)C(=O)O
• Canonical SMILES: OCCn1ncc(c1CC)C(=O)O
• InChI: InChI=1S/C8H12N2O3/c1-2-7-6(8(12)13)5-9-10(7)3-4-11/h5,11H,2-4H2,1H3,(H,12,13)
• InChIKey: AHXFUIGYVFAUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099651
• PubChem SID: 164313199
• PubChem CID: 29543777

CALCULATED PROPERTIES

• Acid pKa: 3.2676048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1491764
• LogD (pH = 7.4): -3.3474774
• Log P: 0.09067049
• Molar Refractivity: 58.1836 cm^3
• Polarizability: 17.400661 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.392

Product Information

• Purity: 95%